Publications
Milewska, A. ; Konkel, R. ; Hoffmann, M. ; Pöhlmann, S. ; Szczepanski, A. ; Fröhlich, T. ; Popowicz, G.M. ; Overlinge, D. ; Mazur-Marzec, H. ; Pyrc, K.
Spumigins produced by Nodularia spumigena are natural serine protease inhibitors with anti-SARS-CoV-2 activity.Tetko, I.V. ; Godin, G. ; Jablonka, K.M. ; Mirza, A. ; Patiny, L.
Consensus prediction of chemical reactions with OCHEM-R platform.Krüger, F. ; Österbacka, N. ; Kabeshov, M. ; Engkvist, O. ; Tetko, I.V.
MolEncoder: Towards optimal masked language modeling for molecules.Lorenz, S. ; Wahida, A. ; Bostock, M.J. ; Seibt, T. ; Santos Dias Mourão, A. ; Levkina, A. ; Trümbach, D. ; Soudy, M. ; Emler, D. ; Rothammer, N. ; Woo, M.S. ; Sonner, J.K. ; Novikova, M. ; Henkelmann, B. ; Aldrovandi, M. ; Kaemena, D.F. ; Mishima, E. ; Vermonden, P. ; Zong, Z. ; Cheng, D. ; Nakamura, T. ; Ito, J. ; Doll, S. ; Proneth, B. ; Bürkle, E. ; Rizzollo, F. ; Escamilla Ayala, A. ; Napolitano, V. ; Kolonko, M. ; Gaussmann, S. ; Merl-Pham, J. ; Hauck, S.M. ; Pertek, A. ; Orschmann, T. ; Van San, E. ; Vanden Berghe, T. ; Hass, D, ; Maida, A. ; Frenz, J.M. ; Pedrera, L. ; Dolga, A.M. ; Kraiger, M. ; Hrabě de Angelis, M. ; Fuchs, H. ; Ebert, G. ; Lenberg, J. ; Friedman, J. ; Scale, C. ; Agostinis, P. ; Zimprich, A. ; Vogt Weisenhorn, D.M. ; Garrett, L. ; Hölter, S.M. ; Wurst, W. ; Glaab, E. ; Lewerenz, J. ; Popper, B. ; Sieben, C. ; Steinacker, P. ; Zischka, H. ; García-Sáez, A.J. ; Tietze, A. ; Ramesh, S.K. ; Ayton, S. ; Vincendeau, M. ; Friese, M.A. ; Wigby, K. ; Sattler, M. ; Mann, M. ; Ingold, I. ; Jayavelu, A.K. ; Popowicz, G.M. ; Conrad, M.
A fin-loop-like structure in GPX4 underlies neuroprotection from ferroptosis.Skopelitou, K. ; Rossella, F. ; Larbi, R.A. ; Gribbon, P. ; Cirino, T. ; Tetko, I.V.
2nd EUOS/SLAS Joint Challenge: Prediction of spectral properties of compounds.Krüger, F. ; Österbacka, N. ; Kabeshov, M. ; Engkvist, O. ; Tetko, I.V.
MolEncoder: Towards optimal masked language modeling for molecules.Wagner Egea, P. ; Delhommel, F. ; Mustafa, G. ; Leiss-Maier, F. ; Klimper, L. ; Badmann, T. ; Heider, A. ; Wille, I. ; Groll, M. ; Sattler, M. ; Zeymer, C.
Modular protein scaffold architecture and AI-guided sequence optimization facilitate de novo metalloenzyme engineering.Liesenhoff, C. ; Hillenmayer, M. ; Havertz, C. ; Geerlof, A. ; Hartmann, D. ; Priglinger, S.G. ; Priglinger, C.S. ; Ohlmann, A.
Role of endogenous galectin-3 on cell biology of immortalized retinal pigment epithelial cells in vitro.Daniilidis, M. ; Günsel, U. ; Broutzakis, G. ; Leitl, K.D. ; Janowski, R. ; Fredriksen, K. ; Niessing, D. ; Gatsogiannis, C. ; Hagn, F.
Structural basis of apoptosis induction by the mitochondrial voltage-dependent anion channel.Bostock, M.J. ; Kolloff, C. ; Jerschke, E. ; Asami, S. ; Skerra, A. ; Olsson, S. ; Sattler, M.
Conformational quenching in an engineered lipocalin protein achieves high affinity binding to the toxin colchicine.Zhang, F. ; Dorn, T. ; Gnutti, B. ; Anikster, Y. ; Kuebler, S. ; Ahrens-Nicklas, R. ; Gosselin, R. ; Rahman, S. ; Durst, R. ; Zanuttigh, E. ; Güra, M. ; Poch, C.M. ; Meier, A.B. ; Laugwitz, K.L. ; Schüller, H.J. ; Messias, A.C. ; Sibon, O.C. ; Finazzi, D. ; Rippert, A.L. ; Li, D. ; Truxal, K. ; Nandi, D. ; Lampert, B.C. ; Yeo, M. ; Gardham, A. ; Nissan, B. ; Horowitz Cederboim, S. ; Moretti, A. ; Iuso, A.
Pantethine ameliorates dilated cardiomyopathy features in PPCS deficiency disorder in patients and cell line models.Grygier, P. ; Pustelny, K. ; Cardoso Micu Menezes, F.M. ; Jemiola-Rzeminska, M. ; Suder, P. ; Dubin, G. ; Czarna, A.
Structural perspective on the design of selective DYRK1B inhibitors.Klimenko, V. ; Reiners, J. ; Applegate, V. ; Reimann, K. ; Popowicz, G.M. ; Hoeppner, A. ; Papadopoulos, A. ; Smits, S.H.J. ; Nowack, E.C.M.
The Paulinella chromatophore transit peptide part2 adopts a structural fold similar to the γ-glutamyl-cyclotransferase fold.Müther, M. ; Böning, G. ; Gildehaus, F.J. ; Delbridge, C. ; Albert, N.L. ; Schäfers, M. ; Delker, A. ; Stegger, L. ; Zeidler, R. ; Reulen, H.J. ; Röll, W. ; Stummer, W.
P07.21.A A PHASE I TRIAL TO DETERMINE THE MAXIMUM TOLERATED DOSE AND PATIENT-SPECIFIC DOSIMETRY OF FRACTIONATED INTRACAVITARY RADIOIMMUNOTHERAPY WITH LUTETIUM-177 LABELED 6A10 FAB FRAGMENTS IN PATIENTS WITH GLIOBLASTOMA - PRELIMINARY RESULTS FROM THE FIRST PATIENT COHORT.Pérez-Ràfols, A. ; Pérez-Ropero, G. ; Cerofolini, L. ; Sperotto, L. ; Roca-Martínez, J. ; Higuera-Rodriguez, R.A. ; Russomanno, P. ; Kaiser, W.J. ; Vranken, W.F. ; Danielson, U.H. ; Provenzani, A. ; Martelli, T. ; Sattler, M. ; Buijs, J. ; Fragai, M.
Deciphering the RNA recognition by Musashi-1 to design protein and RNA variants for in vitro and in vivo applications.Hagl, B. ; Spielberger, B.D. ; Neumann, B. ; Pelham, S.J. ; Pandey, D. ; Schlundt, A. ; Barro, C. ; Lechner, A. ; Wolf, C. ; Deenick, E.K. ; Sattler, M. ; Tangye, S.G. ; Rothenfusser, S. ; Renner, E.D.
Signal transducer and activator of transcription 3 (STAT3) variant p.K709N causes hyper-IgE syndrome likely by impaired STAT3-dimer formation.Eytcheson, S.A. ; Tetko, I.V.
Which modern AI methods provide accurate predictions of toxicological end points? Analysis of Tox24 challenge results.Roncaglioni, A. ; Kovarich, S. ; Mansouri, K. ; Tetko, I.V.
Advancing human and environmental safety science using In Silico methods.Tetko, I.V. ; Clevert, D.A.
Advanced machine learning for innovative drug discovery.Nowacki, M. ; Cardoso Micu Menezes, F.M. ; Pykacz, E. ; Popiołek, M. ; Napolitano, V. ; Krishna, C.K. ; Kalel, V.C. ; Erdmann, R. ; Fröhlich, T. ; Plettenburg, O. ; Sattler, M. ; Popowicz, G.M. ; Dawidowski, M.
Quantum mechanics-driven structure-activity relationship study of PEX5-PEX14 protein-protein interaction inhibitors based on a dibenzo[b,e]azepin-6(6H)-one scaffold.Singh, I. ; Onogi, Y. ; Cardoso Micu Menezes, F.M. ; Khasanova, D. ; Kang, L. ; Wang, C. ; Ruiz-Trave, J. ; Sharma, S. ; Khalil, A. ; Reichenbach, V.K. ; Shi, Y. ; Flatley, A. ; Yan, X. ; Israel, A. ; Dragano, N.R.V. ; Aguilar-Pimentel, J.A. ; Hoffmann, A. ; Ghosh, A. ; Noé, F. ; Wolfrum, C. ; Cucuruz, S. ; König, A.-C. ; Burtscher, I. ; Hauck, S.M. ; Lickert, H. ; Hofmann, S.M. ; Feederle, R. ; Schriever, S.C. ; Hernandez-Bautista, R. ; Sancar, G. ; Cebrian Serrano, A. ; Tetko, I.V. ; Fuchs, H. ; Gailus-Durner, V. ; Blüher, M. ; Hrabě de Angelis, M. ; Ussar, S.
NRAC controls CD36-mediated fatty acid uptake in adipocytes and lipid clearance in vivo.Waas, D. ; Juraschitz, M. ; Chen, Y.A. ; Waltenberger, H. ; Hammerschmidt, W. ; Zeidler, R. ; Molinaro, S. ; Gärtner, K.
Development of broadly applicable reference EVs expressing horseradish peroxidase.Dürauer, S. ; Kang, H.-S. ; Wiebeler, C. ; Machida, Y. ; Schnapka, D.S. ; Yaneva, D. ; Renz, C. ; Götz, M.J. ; Weickert, P. ; Major, A.C. ; Rahmanto, A.S. ; Gutenthaler-Tietze, S.M. ; Daumann, L.J. ; Beli, P. ; Ulrich, H.D. ; Sattler, M. ; Machida, Y.J. ; Schwierz, N. ; Stingele, J.
Allosteric activation of the SPRTN protease by ubiquitin maintains genome stability.Hipp, C. ; Mussgnug, S. ; Choudhary, P. ; Kang, H.-S. ; Asami, S. ; Sastre, J. ; Donau, C. ; Böttcher, R. ; Gemmecker, G. ; Boekhoven, J. ; Förstemann, K. ; Sattler, M.
Molecular mechanisms of biomolecular condensate formation in Drosophila melanogaster siRNA biogenesis.Wilhelm, A.D. ; Flynn, C. ; Hammer, E. ; Rössler, J. ; Haller, B. ; Napieralski, R. ; Leuthner, M. ; Tosheska, S. ; Knoops, K. ; Mathew, A. ; Ciarimboli, G. ; Kranich, J. ; Flaskamp, L. ; King, S. ; Gevensleben, H. ; Emslander, Q. ; Pastucha, A. ; Reisbeck, M. ; Rief, L. ; Bronger, H. ; Dreyer, T. ; Bausch, A.R. ; Pichlmair, A. ; Brocker, T. ; Zeidler, R. ; Hammerschmidt, W. ; Piedavent-Salomom, M. ; López-Iglesias, C. ; Schricker, G. ; Haydn, O. ; Kiechle, M. ; Grill, S.W. ; Heeren, R. ; Knolle, P.A. ; Wilhelm, O. ; Höchst, B.
Two-dimensional analysis of plasma-derived extracellular vesicles to determine the HER2 status in breast cancer patients.Berouti, M. ; Wagner, M. ; Greulich, W. ; Piseddu, I. ; Gärtig, J. ; Hansbauer, L. ; Müller-Hermes, C. ; Heiss, M. ; Pichler, A. ; Tölke, A.J. ; Witte, G. ; Hopfner, K.P. ; Anz, D. ; Sattler, M. ; Carell, T. ; Hornung, V.
Pseudouridine RNA avoids immune detection through impaired endolysosomal processing and TLR engagement.Gaber, T. ; Monecke, T. ; Grabowski, J. ; Simon, B. ; Williams, T. ; Roman, V. ; Chao, J. ; Hennig, J. ; Ephrussi, A. ; Niessing, D. ; Heber, S.D.
A direct interaction between the RNA-binding proteins Staufen and Tm1-I/C in the oskar mRNA transport complex.Müller-Hermes, C. ; Piomponi, V. ; Hilber, S. ; Asami, S. ; Kreutz, C. ; Bussi, G. ; Sattler, M.
Unique conformational dynamics and protein recognition of A-to-I hyper-edited dsRNA.Du, Y. ; Lv, X. ; Siebenmorgen, T. ; Popowicz, G.M. ; Feng, C. ; Ma, Y. ; Wang, Y.
Enhancing catalytic activity of a Baeyer-Villiger monooxygenase from Oceanicola granulosus: Simultaneous engineering of the distal site and active site.Walla, B. ; Dietrich, A. ; Brames, E. ; Bischoff, D. ; Fritzsche, S. ; Castiglione, K. ; Janowski, R. ; Niessing, D. ; Weuster‐Botz, D.
Application of a rational crystal contact engineering strategy on a poly(ethylene terephthalate)-degrading cutinase.Walla, B. ; Maslakova, A. ; Bischoff, D. ; Janowski, R. ; Niessing, D. ; Weuster-Botz, D.
Rational introduction of electrostatic interactions at crystal contacts to enhance protein crystallization of an ene reductase.Wang, Z. ; Cao, G. ; Collier, M.P. ; Qiu, X. ; Broadway-Stringer, S. ; Šaman, D. ; Ng, J.Z.Y. ; Sen, N. ; Azad, A.J. ; Hooper, C. ; Zimmermann, J. ; McDonough, M.A. ; Brem, J. ; Rabe, P. ; Song, H. ; Alderson, T.R. ; Schofield, C.J. ; Bolla, J.R. ; Djinovic-Carugo, K. ; Fürst, D.O. ; Warscheid, B. ; Degiacomi, M.T. ; Allison, T.M. ; Hochberg, G.K.A. ; Robinson, C.V. ; Gehmlich, K. ; Benesch, J.L.P.
Filamin C dimerisation is regulated by HSPB7.Geilenkeuser, J. ; Armbrust, N. ; Steinmaßl, E. ; Du, S.W. ; Schmidt, S. ; Binder, E.M.H. ; Li, Y. ; Warsing, N.W. ; Wendel, S.V. ; von der Linde, F. ; Schiele, E.M. ; Niu, X. ; Stroppel, L. ; Berezin, O. ; Santl, T. ; Orschmann, T. ; Nelson, K. ; Gruber, C. ; Palczewska, G. ; Menezes, C.R. ; Risaliti, E. ; Engfer, Z.J. ; Koleci, N. ; Schmidts, A. ; Geerlof, A. ; Palczewski, K. ; Westmeyer, G.G. ; Truong, D.J.J.
Engineered nucleocytosolic vehicles for loading of programmable editors.Luo, J. ; Molbay, M. ; Chen, Y. ; Horvath, I. ; Kadletz, K. ; Kick, B. ; Zhao, S. ; Al-Maskari, R. ; Singh, I. ; Ali, M. ; Bhatia, H.S. ; Minde, D.-P. ; Negwer, M. ; Höher, L. ; Calandra, G.M. ; Groschup, B. ; Su, J. ; Kimna, C. ; Rong, Z. ; Galensowske, N. ; Todorov, M.I. ; Jeridi, D. ; Ohn, T.-L. ; Roth, S. ; Simats, A. ; Singh, V. ; Khalin, I. ; Pan, C. ; Arus, B.A. ; Bruns, O.T. ; Zeidler, R. ; Liesz, A. ; Protzer, U. ; Plesnila, N. ; Ussar, S. ; Hellal, F. ; Paetzold, J.C. ; Elsner, M. ; Dietz, H. ; Ertürk, A.
Nanocarrier imaging at single-cell resolution across entire mouse bodies with deep learning.Mousa, N. ; Varbanov, H.P. ; Kaipanchery, V. ; Gabano, E. ; Ravera, M. ; Toropov, A.A. ; Charochkina, L. ; Cardoso Micu Menezes, F.M. ; Godin, G. ; Tetko, I.V.
Online OCHEM multi-task model for solubility and lipophilicity prediction of platinum complexes.Kaeuferle, T. ; Zwermann, M. ; Stoll, N. ; Ferrada-Ernst, P. ; Jablonowski, L. ; Zeidler, R. ; Willier, S. ; Stenger, D. ; Yassin, A. ; Stripecke, R. ; Feuchtinger, T.
All-in-one CRISPR/Cas-engineered glucocorticoid-receptor knock-out EBV-gp350-CAR knock-in T cells are potent and resistant to dexamethasone.Krüger, F. ; Östman, J. ; Mervin, L. ; Tetko, I.V. ; Engkvist, O.
Publishing neural networks in drug discovery might compromise training data privacy.Herdering, E. ; Reif-Trauttmansdorff, T. ; Kumar, A. ; Habenicht, T. ; Hochberg, G.K.A. ; Bohn, S. ; Schüller, J. ; Schmitz, R.A.
2-oxoglutarate triggers assembly of active dodecameric Methanosarcina mazei glutamine synthetase.Shekhar, A. ; Di Lucrezia, R. ; Jerye, K. ; Korotkov, V.S. ; Harmrolfs, K. ; Rox, K. ; Weich, H.A. ; Ghai, I. ; Delhommel, F. ; Becher, I. ; Degenhart, C. ; Fansa, E. ; Unger, A. ; Habenberger, P. ; Klebl, B. ; Lukat, P. ; Schmelz, S. ; Henke, S. ; Borgert, S. ; Lang, J.C. ; Sasse, F. ; Diestel, R. ; Richter, C. ; Schneider-Daum, N. ; Hinkelmann, B. ; Niemz, J. ; Lehr, C.M. ; Jänsch, L. ; Huehn, J. ; Alm, R. ; Savitski, M.M. ; Welte, T. ; Hesterkamp, T. ; Sattler, M. ; Winterhalter, M. ; Blankenfeldt, W. ; Medina, E. ; Bilitewski, U. ; Dinkel, K. ; Brönstrup, M.
Highly potent quinoxalinediones inhibit α-hemolysin and ameliorate Staphylococcus aureus lung infections.Cardoso Micu Menezes, F.M. ; Slugocka, E. ; Więckowska, A.
Hückel beyond quantum.Zhou, J. ; Ridderbeek, K. ; Zou, P. ; Naden, A.B. ; Gaussmann, S. ; Song, F. ; Falter-Braun, P. ; Kay, E.R. ; Sattler, M. ; Cui, J.
Modular nanoparticle platform for solution-phase optical sensing of protein-protein interactions.Bárbara, M.A. ; Candeias, N.R. ; Veiros, L.F. ; Cardoso Micu Menezes, F.M. ; Gualandi, A. ; Cozzi, P.G. ; Afonso, C.A.M.
Protecting group-free photocatalyzed O-arylation of quinic acid.Oberheide, A. ; van den Oetelaar, M.C.M. ; Scheele, J.J.A. ; Borggräfe, J. ; Engelen, S.F.H. ; Sattler, M. ; Ottmann, C. ; Cossar, P.J. ; Brunsveld, L.
Site-specific molecular glues for the 14-3-3/Tau pS214 protein-protein interaction via reversible covalent imine tethering.Schmdit, T. ; Wiesbeck, M. ; Egert, L. ; Truong, T.-T. ; Danese, A. ; Voshagen, L. ; Imhof, S. ; Iraci Borgia, M. ; Deeksha ; Neuner, A.M. ; Köferle, A. ; Geerlof, A. ; Mourao, A. ; Stricker, S.H.
Efficient DNA- and virus-free engineering of cellular transcriptomic states using dCas9 ribonucleoprotein (dRNP) complexes.Torren Peraire, P. ; Verhoeven, J.E. ; Herman, D.S. ; Ceulemans, H. ; Tetko, I.V. ; Wegner, J.K.
Improving route development using convergent retrosynthesis planning.Zech, M. ; Dzinovic, I. ; Škorvánek, M. ; Harrer, P. ; Necpál, J. ; Kopajtich, R. ; Kittke, V. ; Tilch, E. ; Zhao, C. ; Tsoma, E. ; Sorrentino, U. ; Indelicato, E. ; Stehr, A.M. ; Saparov, A. ; Abela, L. ; Adamovičová, M. ; Afenjar, A. ; Assmann, B. ; Baloghova, J. ; Baumann, M. ; Berutti, R. ; Brezna, Z. ; Brugger, M. ; Brunet, T. ; Cogné, B. ; Colangelo, I. ; Conboy, E. ; Distelmaier, F. ; Eckenweiler, M. ; Garavaglia, B. ; Geerlof, A. ; Graf, E. ; Hackenberg, A. ; Harvanova, D. ; Haslinger, B. ; Havránková, P. ; Hoffmann, G.F. ; Janzarik, W.G. ; Keren, B. ; Kolníková, M. ; Kolokotronis, K. ; Kosutzka, Z. ; Koy, A. ; Krenn, M. ; Krygier, M. ; Kusikova, K. ; Maier, O. ; Meitinger, T. ; Mertes, C. ; Milenkovic, I. ; Monfrini, E. ; Mourao, A. ; Musacchio, T. ; Nizon, M. ; Ostrozovičová, M. ; Pavlov, M. ; Příhodová, I. ; Rektorová, I. ; Romito, L.M. ; Rybanska, B. ; Sadr-Nabavi, A. ; Schwenger, S. ; Shoeibi, A. ; Sitzberger, A. ; Smirnov, D. ; Švantnerová, J. ; Tautanova, R. ; Toelle, S.P. ; Ulmanová, O. ; Vetrini, F. ; Vill, K. ; Wagner, M. ; Weise, D. ; Zorzi, G. ; Di Fonzo, A. ; Oexle, K. ; Berweck, S. ; Mall, V. ; Boesch, S. ; Schormair, B. ; Prokisch, H. ; Jech, R. ; Winkelmann, J.
Combined genomics and proteomics unveils elusive variants and vast aetiologic heterogeneity in dystonia.Lenzen, B. ; Rösch, F. ; Legen, J. ; Ruwe, H. ; Kachariya, N. ; Sattler, M. ; Small, I. ; Schmitz-Linneweber, C.
The chloroplast RNA-binding protein CP29A supports rbcL expression during cold acclimation.Hartog, P. ; Westerlund, A.M. ; Tetko, I.V. ; Genheden, S.
Investigations into the efficiency of computer-aided synthesis planning.Huang, Y. ; Stankevych, M. ; Gujrati, V. ; Klemm, U. ; Mohammed, A. ; Wiesner, D. ; Saccomano, M. ; Tost, M. ; Feuchtinger, A. ; Mishra, K. ; Bruns, O.T. ; Geerlof, A. ; Ntziachristos, V. ; Stiel, A.-C.
Photoswitching protein-XTEN fusions as injectable optoacoustic probes.Van Herck, J. ; Gil, M.V. ; Jablonka, K.M. ; Abrudan, A. ; Anker, A.S. ; Asgari, M. ; Blaiszik, B. ; Buffo, A. ; Choudhury, L. ; Corminboeuf, C. ; Daglar, H. ; Elahi, A.M. ; Foster, I.T. ; García, S.A. ; Garvin, M. ; Godin, G. ; Good, L.L. ; Gu, J. ; Xiao Hu, N. ; Jin, X. ; Junkers, T. ; Keskin, S. ; Knowles, T.P.J. ; Laplaza, R. ; Lessona, M. ; Majumdar, S.K. ; Mashhadimoslem, H. ; McIntosh, R.D. ; Moosavi, S.M. ; Mouriño, B. ; Nerli, F. ; Pevida, C. ; Poudineh, N. ; Rajabi-Kochi, M. ; Saar, K.L. ; Hooriabad Saboor, F. ; Sagharichiha, M. ; Schmidt, K.J. ; Shi, J. ; Simone, E. ; Svatunek, D. ; Taddei, M. ; Tetko, I.V. ; Tolnai, D. ; Vahdatifar, S. ; Whitmer, J. ; Wieland, D.C.F. ; Willumeit-Römer, R. ; Züttel, A. ; Smit, B.
Assessment of fine-tuned large language models for real-world chemistry and material science applications.Torren Peraire, P. ; Verhoeven, J.E. ; Herman, D.S. ; Ceulemans, H. ; Tetko, I.V. ; Wegner, J.K.
Improving route development using convergent retrosynthesis planning.Han, Z. ; Xia, Z. ; Xia, J. ; Tetko, I.V. ; Wu, S.
The state-of-the-art machine learning model for plasma protein binding prediction: Computational modeling with OCHEM and experimental validation.Sturla, S. ; Dai, J. ; Kraegeloh, A. ; Normura, D. ; Tetko, I.V. ; Wang, Y. ; Serrano, J.
Invitation to apply or nominate for membership in the early career board of Chemical Research in Toxicology.Tetko, I.V. ; Van Deursen, R. ; Godin, G.
Be aware of overfitting by hyperparameter optimization!Bohnacker, S. ; Henkel, F. ; Hartung, F. ; Geerlof, A. ; Riemer, S. ; Prodjinotho, U.F. ; Salah, E.B. ; Mourao, A. ; Bohn, S. ; Teder, T. ; Thomas, D. ; Gurke, R. ; Böckel, C. ; Ud-Dean, M. ; König, A.-C. ; Quaranta, A. ; Alessandrini, F. ; Lechner, A. ; Spitzlberger, B. ; Kabat, A.M. ; Pearce, E.J. ; Haeggström, J.Z. ; Hauck, S.M. ; Wheelock, C.E. ; Jakobsson, P.J. ; Sattler, M. ; Voehringer, D. ; Feige, M.J. ; da Costa, C.P. ; Esser-von Bieren, J.
A helminth enzyme subverts macrophage-mediated immunity by epigenetic targeting of prostaglandin synthesis.Sendker, F.L. ; Schlotthauer, T. ; Mais, C.N. ; Lo, Y.K. ; Girbig, M. ; Bohn, S. ; Heimerl, T. ; Schindler, D. ; Weinstein, A. ; Metzger, B.P.H. ; Thornton, J.W. ; Pillai, A. ; Bange, G. ; Schuller, J.M. ; Hochberg, G.K.A.
Frequent transitions in self-assembly across the evolution of a central metabolic enzyme.Zinzula, L. ; Beck, F. ; Camasta, M. ; Bohn, S. ; Liu, C. ; Morado, D. ; Bracher, A. ; Plitzko, J.M. ; Baumeister, W.
Cryo-EM structure of single-layered nucleoprotein-RNA complex from Marburg virus.Ito, J. ; Nakamura, T. ; Toyama, T. ; Chen, D. ; Berndt, C. ; Poschmann, G. ; Mourao, A. ; Doll, S. ; Suzuki, M. ; Zhang, W. ; Zheng, J. ; Trümbach, D. ; Yamada, N. ; Ono, K. ; Yazaki, M. ; Kawai, Y. ; Arisawa, M. ; Ohsaki, Y. ; Shirakawa, H. ; Wahida, A. ; Proneth, B. ; Saito, Y. ; Nakagawa, K. ; Mishima, E. ; Conrad, M.
PRDX6 dictates ferroptosis sensitivity by directing cellular selenium utilization.Niedner, A. ; Monecke, T. ; Hennig, J. ; Klostermann, M. ; Hofweber, M. ; Davydova, E.-O. ; Gerber, A.P. ; Anosova, I. ; Mayer, W. ; Müller, M. ; Heym, R.G. ; Janowski, R. ; Paillart, J.C. ; Dormann, D. ; Zarnack, K. ; Sattler, M. ; Niessing, D.
Intrinsically disordered RNA-binding motifs cooperate to catalyze RNA folding and drive phase separation.Chin Sang, C. ; Moore, G. ; Tereshchenko, M. ; Zhang, H. ; Nosella, M.L. ; Dasovich, M. ; Alderson, T.R. ; Leung, A.K.L. ; Finkelstein, I.J. ; Forman-Kay, J.D. ; Lee, H.O.
PARP1 condensates differentially partition DNA repair proteins and enhance DNA ligation.Kellner, M. ; Hörmann, J. ; Fackler, S. ; Hu, Y. ; Zhou, T. ; Lu, L. ; Ilik, I. ; Aktas, T. ; Feederle, R. ; Hauck, S.M. ; Gires, O. ; Gärtner, K. ; Li, L. ; Zeidler, R.
The nuclear speckles protein SRRM2 is exposed on the surface of cancer cells.Banasik, M. ; Napolitano, V. ; Blat, A. ; Abdulkarim, K. ; Plewka, J. ; Czaplewski, C. ; Gieldon, A. ; Kozak, M. ; Wladyka, B. ; Popowicz, G.M. ; Dubin, G.
Structural dynamics of the TPR domain of the peroxisomal cargo receptor Pex5 in Trypanosoma.Santovito, D. ; Henderson, J.M. ; Bidzhekov, K. ; Triantafyllidou, V. ; Jansen, Y. ; Chen, Z. ; Farina, F.M. ; Diagel, A. ; Aslani, M. ; Blanchet, X. ; Schunkert, H. ; Megens, R.T.A. ; Döring, Y. ; Sattler, M. ; Weber, C.
Mex3a protects against atherosclerosis: Evidence from mice and humans.Bizzotto, M. ; Ostermaier, A. ; Liesenhoff, C. ; Ma, W. ; Geerlof, A. ; Priglinger, S.G. ; Priglinger, C.S. ; Ohlmann, A.
Galectin-1 attenuates PDGF-mediated AKT signaling in retinal pigment epithelial cells.Wand, M. ; Malinovská, K. ; Schmidhuber, J. ; Tetko, I.V.
Preface.Bussi, G. ; Bonomi, M. ; Gkeka, P. ; Sattler, M. ; Al-Hashimi, H.M. ; Auffinger, P. ; Duca, M. ; Foricher, Y. ; Incarnato, D. ; Jones, A.N. ; Kirmizialtin, S. ; Krepl, M. ; Orozco, M. ; Palermo, G. ; Pasquali, S. ; Salmon, L. ; Schwalbe, H. ; Westhof, E. ; Zacharias, M.
RNA dynamics from experimental and computational approaches.Atomwise AIMS Program (Popowicz, G.M.)
Correction to: AI is a viable alternative to high throughput screening: A 318-target study (Scientific Reports, (2024), 14, 1, (7526), 10.1038/s41598-024-54655-z).Eggestein, A. ; Gerkhardt, S. ; Nguyen, D.-L. ; Sener, A. ; Reiger, M. ; Zeidler, R. ; Huemmer, E. ; Zenk, J. ; Traidl-Hoffmann, C. ; Gilles, S.
Co-exposure of nasal epithelial cells to different bioaerosols at the air-liquid interface.Kogut-Günthel, M.M. ; Zara, Z. ; Nicoli, A. ; Steuer, A. ; Lopez-Balastegui, M. ; Selent, J. ; Karanth, S. ; Koehler, M. ; Ciancetta, A. ; Abiko, L.A. ; Hagn, F. ; Di Pizio, A.
The path to the G protein-coupled receptor structural landscape: Major milestones and future directions.Wand, M. ; Malinovská, K. ; Schmidhuber, J. ; Tetko, I.V.
Preface.Wand, M. ; Malinovská, K. ; Schmidhuber, J. ; Tetko, I.V.
Preface.Wand, M. ; Malinovská, K. ; Schmidhuber, J. ; Tetko, I.V.
Preface.Wand, M. ; Malinovská, K. ; Schmidhuber, J. ; Tetko, I.V.
Preface.Wand, M. ; Malinovská, K. ; Schmidhuber, J. ; Tetko, I.V.
Preface.Wand, M. ; Malinovská, K. ; Schmidhuber, J. ; Tetko, I.V.
Preface.Wand, M. ; Schmidhuber, J. ; Malinovská, K. ; Tetko, I.V.
Preface.Hartog, P. ; Svensson, E.M. ; Mervin, L. ; Genheden, S. ; Engkvist, O. ; Tetko, I.V.
Registries in Machine Learning-Based Drug Discovery: A Shortcut to Code Reuse.Clevert, D.A. ; Wand, M. ; Malinovská, K. ; Schmidhuber, J. ; Tetko, I.V.
Preface.Wand, M. ; Malinovská, K. ; Schmidhuber, J. ; Tetko, I.V.
Preface.Góral, I. ; Wichur, T. ; Sługocka, E. ; Grygier, P. ; Głuch-Lutwin, M. ; Mordyl, B. ; Honkisz-Orzechowska, E. ; Szałaj, N. ; Godyń, J. ; Panek, D. ; Zaręba, P. ; Sarka, A. ; Żmudzki, P. ; Latacz, G. ; Pustelny, K. ; Bucki, A. ; Czarna, A. ; Cardoso Micu Menezes, F.M. ; Więckowska, A.
Exploring novel GSK-3β inhibitors for anti-neuroinflammatory and neuroprotective effects: Synthesis, crystallography, computational analysis, and biological evaluation.Wagner, J. ; Carvajal, A.I. ; Bracher, A. ; Beck, F. ; Wan, W. ; Bohn, S. ; Körner, R. ; Baumeister, W. ; Fernandez-Busnadiego, R. ; Hartl, F.U.
Visualizing chaperonin function in situ by cryo-electron tomography.Martinez Lumbreras, S. ; Morguet, C. ; Sattler, M.
Dynamic interactions drive early spliceosome assembly.Hildebrand, M.S. ; Braden, R.O. ; Lauretta, M.L. ; Kaspi, A. ; Leventer, R.J. ; Anderson, M.C. ; Goel, H. ; Bahlo, M. ; Scheffer, I.E. ; Amor, D.J. ; Janowski, R. ; Niessing, D. ; Morgan, A.T.
Inherited PURA pathogenic variant associated with a mild neurodevelopmental disorder.Xu, M. ; Ito-Kureha, T. ; Kang, H.-S. ; Chernev, A. ; Raj, T. ; Hoefig, K.P. ; Hohn, C. ; Giesert, F. ; Wang, Y. ; Pan, W. ; Ziętara, N. ; Straub, T. ; Feederle, R. ; Daniel, C. ; Adler, B. ; König, J. ; Feske, S. ; Tsokos, G.C. ; Wurst, W. ; Urlaub, H. ; Sattler, M. ; Kisielow, J. ; Wulczyn, F.G. ; Łyszkiewicz, M. ; Heissmeyer, V.
Correction to "The thymocyte-specific RNA-binding protein Arpp21 provides TCR repertoire diversity by binding to the 3'-UTR and promoting Rag1 mRNA expression".Rodina, N. ; Sarkar, R. ; Tsakalos, D. ; Suladze, S. ; Niu, Z. ; Reif, B.
Manual and automatic assignment of two different Aβ40 amyloid fibril polymorphs using MAS solid-state NMR spectroscopy.Niu, Z. ; Gui, X. ; Feng, S. ; Reif, B.
Aggregation mechanisms and molecular structures of amyloid-β in Alzheimer's disease.Leitl, K. ; Sperl, L.E. ; Hagn, F.
Preferred inhibition of pro-apoptotic Bak by BclxL via a two-step mechanism.Siebenmorgen, T. ; Cardoso Micu Menezes, F.M. ; Benassou, S. ; Merdivan, E. ; Didi, K. ; Mourao, A. ; Kitel, R. ; Liò, P. ; Kesselheim, S. ; Piraud, M. ; Theis, F.J. ; Sattler, M. ; Popowicz, G.M.
MISATO: Machine learning dataset of protein-ligand complexes for structure-based drug discovery.Saigiridharan, L. ; Hassen, A.K. ; Lai, H. ; Torren Peraire, P. ; Engkvist, O. ; Genheden, S.
AiZynthFinder 4.0: Developments based on learnings from 3 years of industrial application.McCalpin, S.D. ; Khemtemourian, L. ; Suladze, S. ; Ivanova, M.I. ; Reif, B. ; Ramamoorthy, A.
Zinc and pH modulate the ability of insulin to inhibit aggregation of islet amyloid polypeptide.Lis, K. ; Plewka, J. ; Cardoso Micu Menezes, F.M. ; Bielecka, E. ; Chykunova, Y. ; Pustelny, K. ; Niebling, S. ; Garcia, A.S. ; Garcia-Alai, M. ; Popowicz, G.M. ; Nowak, J.S. ; Czarna, A. ; Kantyka, T. ; Pyrc, K.
Corrigendum to "SARS-CoV-2 Mpro oligomerization as a potential target for therapy" [Int. J. Biol. Macromol. 267 (Part 1) (May 2024) 131392].Rodina, N. ; Hornung, S. ; Sarkar, R. ; Suladze, S. ; Peters, C. ; Schmid, P.W.N. ; Niu, Z. ; Haslbeck, M. ; Buchner, J. ; Kapurniotu, A. ; Reif, B.
Modulation of Alzheimer's disease Aβ40 fibril polymorphism by the small heat shock protein αB-crystallin.Kohantorabi, M. ; Ugolotti, A. ; Sochor, B. ; Rössler, J. ; Wagstaffe, M. ; Meinhardt, A. ; Beck, E.E. ; Dolling, D.S. ; Garcia, M.B. ; Creutzburg, M. ; Keller, T.F. ; Schwartzkopf, M. ; Vayalil, S.K. ; Thuenauer, R. ; Guédez, G. ; Löw, C. ; Ebert, G. ; Protzer, U. ; Hammerschmidt, W. ; Zeidler, R. ; Roth, S.V. ; Di Valentin, C. ; Stierle, A. ; Noei, H.
Light-induced transformation of virus-like particles on TiO2.Liu, N. ; O'Connor, P. ; Gujrati, V. ; Shelar, D. ; Ma, X. ; Anzenhofer,P. ; Klemm, U. ; Su, X. ; Huang, Y. ; Kleigrewe, K. ; Feuchtinger, A. ; Walch, A.K. ; Sattler, M. ; Plettenburg, O. ; Ntziachristos, V.
Tuning the photophysical properties of cyanine by barbiturate functionalization and nanoformulation for efficient optoacoustics- guided phototherapy.Schmuck, J.F. ; Borggräfe, J. ; Etzkorn, M.
The dynamic world of the 8-17 DNAzyme.Proske, M. ; Janowski, R. ; Bacher, S. ; Kang, H.-S. ; Monecke, T. ; Koehler, T. ; Hutten, S. ; Tretter, J. ; Crois, A. ; Molitor, L. ; Varela-Rial, A. ; Fino, R. ; Donati, E. ; De Fabritiis, G. ; Dormann, D. ; Sattler, M. ; Niessing, D.
PURA syndrome-causing mutations impair PUR-domain integrity and affect P-body association.Suladze, S. ; Sarkar, R. ; Rodina, N. ; Bokvist, K. ; Krewinkel, M. ; Scheps, D. ; Nagel, N. ; Bardiaux, B. ; Reif, B.
Atomic resolution structure of full-length human insulin fibrils.Daniilidis, M. ; Sperl, L.E. ; Müller, B.S. ; Babl, A. ; Hagn, F.
Efficient segmental isotope labeling of integral membrane proteins for high-resolution NMR studies.Suladze, S. ; Sustay Martinez, C. ; Rodriguez Camargo, D.C. ; Engler, J. ; Rodina, N. ; Sarkar, R. ; Zacharias, M. ; Reif, B.
Structural insights into seeding mechanisms of hIAPP fibril formation.Legen, J. ; Lenzen, B. ; Kachariya, N. ; Feltgen, S. ; Gao, Y. ; Mergenthal, S. ; Weber, W. ; Klotzsch, E. ; Zoschke, R. ; Sattler, M. ; Schmitz-Linneweber, C.
A prion-like domain is required for phase separation and chloroplast RNA processing during cold acclimation in Arabidopsis.Martinez Lumbreras, S. ; Träger, L.K. ; Mulorz, M.M. ; Payr, M. ; Dikaya, V. ; Hipp, C. ; König, J. ; Sattler, M.
Intramolecular autoinhibition regulates the selectivity of PRPF40A tandem WW domains for proline-rich motifs.Chen, Y.-L. ; Jones, A. ; Crawford, A. ; Sattler, M. ; Ettinger, A. ; Torres-Padilla, M.E.
Determinants of minor satellite RNA function in chromosome segregation in mouse embryonic stem cells.Miranda, A.S. ; Marcos, P.M. ; Ascenso, J.R. ; Berberan-Santos, M.N. ; Cardoso Micu Menezes, F.M.
Correction: Miranda et al. Anion Binding by Fluorescent Ureido-Hexahomotrioxacalix[3]arene Receptors: An NMR, Absorption and Emission Spectroscopic Study. Molecules 2022, 27, 3247.Sendker, F.L. ; Lo, Y.K. ; Heimerl, T. ; Bohn, S. ; Persson, L.J. ; Mais, C.N. ; Sadowska, W. ; Paczia, N. ; Nußbaum, E. ; Del Carmen Sánchez Olmos, M. ; Forchhammer, K. ; Schindler, D. ; Erb, T.J. ; Benesch, J.L.P. ; Marklund, E.G. ; Bange, G. ; Schuller, J.M. ; Hochberg, G.K.A.
Emergence of fractal geometries in the evolution of a metabolic enzyme.Gaussmann, S. ; Peschel, R. ; Ott, J. ; Zak, K.M. ; Sastre, J. ; Delhommel, F. ; Popowicz, G.M. ; Boekhoven, J. ; Schliebs, W. ; Erdmann, R. ; Sattler, M.
Modulation of peroxisomal import by the PEX13 SH3 domain and a proximal FxxxF binding motif.Lis, K. ; Plewka, J. ; Cardoso Micu Menezes, F.M. ; Bielecka, E. ; Chykunova, Y. ; Pustelny, K. ; Niebling, S. ; Garcia, A.S. ; Garcia-Alai, M. ; Popowicz, G.M. ; Czarna, A. ; Kantyka, T. ; Pyrc, K.
SARS-CoV-2 Mpro oligomerization as a potential target for therapy.Hartog, P. ; Krüger, F. ; Genheden, S. ; Tetko, I.V.
Using test-time augmentation to investigate explainable AI: Inconsistencies between method, model and human intuition.Atomwise AIMS Program (Popowicz, G.M.)
AI is a viable alternative to high throughput screening: A 318-target study.Klingelhuber, F. ; Frendo-Cumbo, S. ; Omar-Hmeadi, M. ; Massier, L. ; Kakimoto, P. ; Taylor, A.J. ; Couchet, M. ; Ribicic, S. ; Wabitsch, M. ; Messias, A.C. ; Iuso, A. ; Müller, T.D. ; Rydén, M. ; Mejhert, N. ; Krahmer, N.
A spatiotemporal proteomic map of human adipogenesis.Xu, M. ; Ito-Kureha, T. ; Kang, H.-S. ; Chernev, A. ; Raj, T. ; Hoefig, K.P. ; Hohn, C. ; Giesert, F. ; Wang, Y. ; Pan, W. ; Ziętara, N. ; Straub, T. ; Feederle, R. ; Daniel, C. ; Adler, B. ; König, J. ; Feske, S. ; Tsokos, G.C. ; Wurst, W. ; Urlaub, H. ; Sattler, M. ; Kisielow, J. ; Wulczyn, F.G. ; Łyszkiewicz, M. ; Heissmeyer, V.
The thymocyte-specific RNA-binding protein Arpp21 provides TCR repertoire diversity by binding to the 3'-UTR and promoting Rag1 mRNA expression.Matsuda, A. ; Plewka, J. ; Rawski, M. ; Mourao, A. ; Zajko, W. ; Siebenmorgen, T. ; Kresik, L. ; Lis, K. ; Jones, A. ; Pachota, M. ; Karim, A. ; Hartman, K. ; Nirwal, S. ; Sonani, R. ; Chykunova, Y. ; Minia, I. ; Mak, P. ; Landthaler, M. ; Nowotny, M. ; Dubin, G. ; Sattler, M. ; Suder, P. ; Popowicz, G.M. ; Pyrc, K. ; Czarna, A.
Despite the odds: Formation of the SARS-CoV-2 methylation complex.Nakamura, T. ; Ito, J. ; Mourao, A. ; Wahida, A. ; Nakagawa, K. ; Mishima, E. ; Conrad, M.
A tangible method to assess native ferroptosis suppressor activity.Torren Peraire, P. ; Hassen, A.K. ; Genheden, S. ; Verhoeven, J.E. ; Clevert, D. ; Preuss, M. ; Tetko, I.V.
Models Matter: The impact of single-step retrosynthesis on synthesis planning.Shein, M. ; Hitzenberger, M. ; Cheng, T.C. ; Rout, S.R. ; Leitl, K. ; Sato, Y. ; Zacharias, M. ; Sakata, E. ; Schütz, A.K.
Characterizing ATP processing by the AAA+ protein p97 at the atomic level.Roca-Martínez, J. ; Kang, H.-S. ; Sattler, M. ; Vranken, W.F.
Analysis of the inter-domain orientation of tandem RRM domains with diverse linkers: Connecting experimental with AlphaFold2 predicted models.Witzenberger, M. ; Janowski, R. ; Niessing, D.
Crystal structure of the RNA-recognition motif of Drosophila melanogaster tRNA (uracil-5-)-methyltransferase homolog A.Su, J. ; Harati Taji, Z. ; Kosinska, A. ; Ates Öz, E. ; Xie, Z. ; Bielytskyi, P. ; Shein, M. ; Hagen, P. ; Esmaeili, S. ; Steiger, K. ; Protzer, U. ; Schütz, A.K.
Introducing adjuvant-loaded particulate hepatitis B core antigen as an alternative therapeutic hepatitis B vaccine component.Hunklinger, A. ; Hartog, P. ; Šícho, M. ; Godin, G. ; Tetko, I.V.
The openOCHEM consensus model is the best-performing open-source predictive model in the First EUOS/SLAS Joint Compound Solubility Challenge.Theobald, S.J. ; Fiestas Carcaba, E. ; Schneider, A. ; Ostermann, B. ; Danisch, S. ; von Kaisenberg, C. ; Rybniker, J. ; Hammerschmidt, W. ; Zeidler, R. ; Stripecke, R.
Fully human herpesvirus-specific neutralizing IgG antibodies generated by EBV immortalization of splenocytes-derived from immunized humanized Mice.Giehler, F. ; Ostertag, M.S. ; Sommermann, T. ; Weidl, D. ; Sterz, K. ; Kutz, H. ; Moosmann, A. ; Feller, S.M. ; Geerlof, A. ; Biesinger, B. ; Popowicz, G.M. ; Kirchmair, J. ; Kieser, A.
Epstein-Barr virus-driven B cell lymphoma mediated by a direct LMP1-TRAF6 complex.Cherniavskyi, Y.K. ; Oliva, R. ; Stellato, M. ; Del Vecchio, P. ; Galdiero, S. ; Falanga, A. ; Dames, S.A. ; Tieleman, D.P.
Structural characterization of the antimicrobial peptides myxinidin and WMR in bacterial membrane mimetic micelles and bicelles.Voinarovska, V. ; Kabeshov, M. ; Dudenko, D. ; Genheden, S. ; Tetko, I.V.
When yield prediction does not yield prediction: An overview of the current challenges.Lewinski, M. ; Steffen, A. ; Kachariya, N. ; Elgner, M. ; Schmäl, C. ; Messini, N. ; Köster, T. ; Reichel, M. ; Sattler, M. ; Zarnack, K. ; Staiger, D.
Arabidopsis thaliana GLYCINE RICH RNA-BINDING PROTEIN 7 interaction with its iCLIP target LHCB1.1 correlates with changes in RNA stability and circadian oscillation.Rogalsky, S.P. ; Hodyna, D. ; Semenyuta, I. ; Frasinyuk, M. ; Tarasyuk, O. ; Riabov, S. ; Kobrina, L. ; Tetko, I.V. ; Metelytsia, L.
Antibacterial activity of 1-dodecylpyridinium tetrafluoroborate and its inclusion complex with sulfobutyl ether-β-cyclodextrin against MDR acinetobacter Baumannii strains.Higuera-Rodriguez, R.A. ; De Pascali, M.C. ; Aziz, M. ; Sattler, M. ; Rant, U. ; Kaiser, W.J.
Kinetic FRET assay to measure binding-induced conformational changes of nucleic acids.Aretz, J. ; Aziz, M. ; Strohmeyer, N. ; Sattler, M. ; Fässler, R.
Talin and kindlin use integrin tail allostery and direct binding to activate integrins.Rössler, J. ; Pich, D. ; Krähling, V. ; Becker, S. ; Keppler, O.T. ; Zeidler, R. ; Hammerschmidt, W.
SARS-CoV-2 and Epstein-Barr Virus-like particles associate and fuse with extracellular vesicles in virus neutralization tests.Fukumura, K. ; Sperotto, L. ; Seuss, S. ; Kang, H.-S. ; Yoshimoto, R. ; Sattler, M. ; Mayeda, A.
SAP30BP interacts with RBM17/SPF45 to promote splicing in a subset of human short introns.Kitel, R. ; Surmiak, E. ; Borggräfe, J. ; Kalinowska-Tluscik, J. ; Golik, P. ; Czub, M. ; Uzar, W. ; Musielak, B. ; Madej, M.G. ; Popowicz, G.M. ; Dubin, G. ; Holak, T.A.
Discovery of inhibitory fragments that selectively target spire2-FMN2 interaction.Schmidt, H. ; Raj, T. ; O´Neill, T.J. ; Muschaweckh, A. ; Giesert, F. ; Negraschus, A. ; Hoefig, K.P. ; Behrens, G. ; Esser, L. ; Baumann, Christina ; Feederle, R. ; Plaza-Sirvent, C. ; Geerlof, A. ; Gewies, A. ; Isay, S.E. ; Ruland, J. ; Schmitz, I. ; Wurst, W. ; Korn, T. ; Krappmann, D. ; Heissmeyer, V.
Unrestrained cleavage of Roquin-1 by MALT1 induces spontaneous T cell activation and the development of autoimmunity.Vincenzi, M. ; Kremić, A. ; Jouve, A. ; Lattanzi, R. ; Miele, R. ; Benharouga, M. ; Alfaidy, N. ; Migrenne-Li, S. ; Kanthasamy, A.G. ; Porcionatto, M. ; Ferrara, N. ; Tetko, I.V. ; Desaubry, L. ; Nebigil, C.G.
Therapeutic potential of targeting prokineticin receptors in diseases.Aschenbrenner, I. ; Siebenmorgen, T. ; Lopez, A. ; Parr, M. ; Ruckgaber, P. ; Kerle, A. ; Rührnößl, F. ; Catici, D. ; Haslbeck, M. ; Frishman, D. ; Sattler, M. ; Zacharias, M. ; Feige, M.J.
Assembly-dependent structure formation shapes human interleukin-23 versus interleukin-12 secretion.Pustelny, K. ; Grygier, P. ; Barzowska, A. ; Pucelik, B. ; Matsuda, A. ; Mrowiec, K. ; Slugocka, E. ; Popowicz, G.M. ; Dubin, G. ; Czarna, A.
Binding mechanism and biological effects of flavone DYRK1A inhibitors for the design of new antidiabetics.Nakamura, T. ; Mishima, E. ; Yamada, N. ; Mourao, A. ; Trümbach, D. ; Doll, S. ; Wanninger, J. ; Lytton, E. ; Sennhenn, P. ; Nishida Xavier da Silva, T. ; Angeli, J.P.F. ; Sattler, M. ; Proneth, B. ; Conrad, M.
Integrated chemical and genetic screens unveil FSP1 mechanisms of ferroptosis regulation.Šmelko, A. ; Blahut, J. ; Reif, B. ; Tosner, Z.
Performance of the cross-polarization experiment in conditions of radiofrequency field inhomogeneity and slow to ultrafast magic angle spinning (MAS).Witzenberger, M. ; Burczyk, S. ; Settele, D. ; Mayer, W. ; Welp, L.M. ; Heiss, M. ; Wagner, M. ; Monecke, T. ; Janowski, R. ; Carell, T. ; Urlaub, H. ; Hauck, S.M. ; Voigt, A. ; Niessing, D.
Human TRMT2A methylates tRNA and contributes to translation fidelity.Cardoso Micu Menezes, F.M. ; Popowicz, G.M.
When catchers meet - a computational study on the dimerization of the Buckycatcher.Roll, W. ; Müther, M. ; Böning, G. ; Delker, A. ; Warneke, N. ; Gildehaus, F.J. ; Schäfers, M. ; Stummer, W. ; Zeidler, R. ; Reulen, H.J. ; Stegger, L.
First clinical experience with fractionated intracavitary radioimmunotherapy using [177Lu]Lu-6A10-Fab fragments in patients with glioblastoma: A pilot study.Kolonko-Adamska, M. ; Zawadzka-Kazimierczuk, A. ; Bartosińska-Marzec, P. ; Koźmiński, W. ; Popowicz, G.M. ; Krężel, A. ; Ożyhar, A. ; Greb-Markiewicz, B.
Interaction patterns of methoprene-tolerant and germ cell-expressed Drosophila JH receptors suggest significant differences in their functioning.Mishima, E. ; Nakamura, T. ; Zheng, J. ; Zhang, W. ; Mourao, A. ; Sennhenn, P. ; Conrad, M.
DHODH inhibitors sensitize to ferroptosis by FSP1 inhibition.Blahut, J. ; Brandl, M.J. ; Sarkar, R. ; Reif, B. ; Tošner, Z.
Optimal control derived sensitivity-enhanced CA-CO mixing sequences for MAS solid-state NMR – Applications in sequential protein backbone assignments.Marciniak, M. ; Mroz, P. ; Napolitano, V. ; Kalel, V.C. ; Fino, R. ; Pykacz, E. ; Schliebs, W. ; Plettenburg, O. ; Erdmann, R. ; Sattler, M. ; Popowicz, G.M. ; Dawidowski, M.
Development of novel PEX5-PEX14 protein-protein interaction (PPI) inhibitors based on an oxopiperazine template.Nakamura, T. ; Hipp, C. ; Santos Dias Mourão, A. ; Borggräfe, J. ; Aldrovandi, M. ; Henkelmann, B. ; Wanninger, J. ; Mishima, E. ; Lytton, E. ; Emler, D. ; Proneth, B. ; Sattler, M. ; Conrad, M.
Phase separation of FSP1 promotes ferroptosis.Pradhan, T. ; Sarkar, R. ; Meighen-Berger, K.M. ; Feige, M.J. ; Zacharias, M. ; Reif, B.
Mechanistic insights into the aggregation pathway of the patient-derived immunoglobulin light chain variable domain protein FOR005.Svilenov, H.L. ; Delhommel, F. ; Siebenmorgen, T. ; Rührnößl, F. ; Popowicz, G.M. ; Reiter, A. ; Sattler, M. ; Brockmeyer, C. ; Buchner, J.
Extrinsic stabilization of antiviral ACE2-Fc fusion proteins targeting SARS-CoV-2.Cardoso Micu Menezes, F.M. ; Popowicz, G.M.
A buckycatcher in solution-a computational perspective.Agam, G. ; Gebhardt, C. ; Popara, M. ; Mächtel, R. ; Folz, J. ; Ambrose, B. ; Chamachi, N. ; Chung, S.Y. ; Craggs, T.D. ; de Boer, M. ; Grohmann, D. ; Ha, T. ; Hartmann, A. ; Hendrix, J. ; Hirschfeld, V. ; Hübner, C.G. ; Hugel, T. ; Kammerer, D. ; Kang, H.-S. ; Kapanidis, A.N. ; Krainer, G. ; Kramm, K. ; Lemke, E.A. ; Lerner, E. ; Margeat, E. ; Martens, K. ; Michaelis, J. ; Mitra, J. ; Moya Muñoz, G.G. ; Quast, R.B. ; Robb, N.C. ; Sattler, M. ; Schlierf, M. ; Schneider, J. ; Schröder, T. ; Sefer, A. ; Tan, P.S. ; Thurn, J. ; Tinnefeld, P. ; van Noort, J. ; Weiss, S. ; Wendler, N. ; Zijlstra, N. ; Barth, A. ; Seidel, C.A.M. ; Lamb, D.C. ; Cordes, T.
Reliability and accuracy of single-molecule FRET studies for characterization of structural dynamics and distances in proteins.Andronov, M. ; Voinarovska, V. ; Andronova, N. ; Wand, M. ; Clevert, D.A. ; Schmidhuber, J.
Reagent prediction with a molecular transformer improves reaction data quality.Escher, B.I. ; Altenburger, R. ; Blüher, M. ; Colbourne, J.K. ; Ebinghaus, R. ; Fantke, P. ; Hein, M. ; Köck, W. ; Kümmerer, K. ; Leipold, S. ; Li, X. ; Scheringer, M. ; Scholz, S. ; Schloter, M. ; Schweizer, P.J. ; Tal, T. ; Tetko, I.V. ; Traidl-Hoffmann, C. ; Wick, L.Y. ; Fenner, K.
Modernizing persistence-bioaccumulation-toxicity (PBT) assessment with high throughput animal-free methods.Grygier, P. ; Pustelny, K. ; Nowak, J. ; Golik, P. ; Popowicz, G.M. ; Plettenburg, O. ; Dubin, G. ; Cardoso Micu Menezes, F.M. ; Czarna, A.
Silmitasertib (CX-4945), a clinically used CK2-kinase inhibitor with additional effects on GSK3β and DYRK1A kinases: A structural perspective.Günsel, U. ; Klöpfer, K. ; Häusler, E. ; Hitzenberger, M. ; Bölter, B. ; Sperl, L.E. ; Zacharias, M. ; Soll, J. ; Hagn, F.
Structural basis of metabolite transport by the chloroplast outer envelope channel OEP21.Mohamad, M. ; Goricanec, D. ; Wagner, G. ; Hagn, F.
NMR sample optimization and backbone assignment of a stabilized neurotensin receptor.Calonaci, N. ; Bernetti, M. ; Jones, A. ; Sattler, M. ; Bussi, G.
Molecular dynamics simulations with grand-canonical reweighting suggest cooperativity effects in RNA structure probing experiments.Liesenhoff, C. ; Paulus, S.M. ; Havertz, C. ; Geerlof, A. ; Priglinger, S. ; Priglinger, C.S. ; Ohlmann, A.
Endogenous galectin-1 modulates cell biological properties of immortalized retinal pigment epithelial cells in vitro.Shi, E. ; Wu, Z. ; Karaoglan, B.S. ; Schwenk-Zieger, S. ; Kranz, G. ; Abdul Razak, N. ; Reichel, C.A. ; Canis, M. ; Baumeister, P. ; Zeidler, R. ; Gires, O.
5'-Ectonucleotidase CD73/NT5E supports EGFR-mediated invasion of HPV-negative head and neck carcinoma cells.Klambauer, G. ; Clevert, D.A. ; Shah, I. ; Benfenati, E. ; Tetko, I.V.
Introduction to the special issue: AI meets toxicology.Enders, L. ; Siklos, M. ; Borggräfe, J. ; Gaussmann, S. ; Koren, A. ; Malik, M. ; Tomek, T. ; Schuster, M. ; Reiniš, J. ; Hahn, E. ; Rukavina, A. ; Reicher, A. ; Casteels, T. ; Bock, C. ; Winter, G.E. ; Hannich, J.T. ; Sattler, M. ; Kubicek, S.
Pharmacological perturbation of the phase-separating protein SMNDC1.Ebersberger, S. ; Hipp, C. ; Mulorz, M.M. ; Buchbender, A. ; Hubrich, D. ; Kang, H.-S. ; Martinez Lumbreras, S. ; Kristofori, P. ; Sutandy, F.X.R. ; Llacsahuanga Allcca, L. ; Schönfeld, J. ; Bakisoglu, C. ; Busch, A. ; Hänel, H. ; Tretow, K. ; Welzel, M. ; Di Liddo, A. ; Möckel, M.M. ; Zarnack, K. ; Ebersberger, I. ; Legewie, S. ; Luck, K. ; Sattler, M. ; König, J.
FUBP1 is a general splicing factor facilitating 3' splice site recognition and splicing of long introns.Troisi, R. ; Napolitano, V. ; Rossitto, E. ; Osman, W. ; Nagano, M. ; Wakui, K. ; Popowicz, G.M. ; Yoshimoto, K. ; Sica, F.
Steric hindrance and structural flexibility shape the functional properties of a guanine-rich oligonucleotide.Soni, K. ; Jagtap, P.K. ; Martinez Lumbreras, S. ; Bonnal, S. ; Geerlof, A. ; Stehle, R. ; Simon, B. ; Valcárcel, J. ; Sattler, M.
Structural basis for specific RNA recognition by the alternative splicing factor RBM5.Vistoli, G. ; Manelfi, C. ; Talarico, C. ; Fava, A. ; Warshel, A. ; Tetko, I.V. ; Apostolov, R. ; Ye, Y. ; Latini, C. ; Ficarelli, F. ; Palermo, G. ; Gadioli, D. ; Vitali, E. ; Varriale, G. ; Pisapia, V. ; Scaturro, M. ; Coletti, S. ; Gregori, D. ; Gruffat, D. ; Leija, E. ; Hessenauer, S. ; Delbianco, A. ; Allegretti, M. ; Beccari, A.R.
MEDIATE - Molecular DockIng at homE: Turning collaborative simulations into therapeutic solutions.Roca-Martínez, J. ; Dhondge, H. ; Sattler, M. ; Vranken, W.F.
Deciphering the RRM-RNA recognition code: A computational analysis.Gui, X. ; Feng, S. ; Li, Z. ; Li, Y. ; Reif, B. ; Shi, B. ; Niu, Z.
Liquid-liquid phase separation of amyloid-β oligomers modulates amyloid fibrils formation.Zanuttigh, E. ; Derderian, K. ; Güra, M. ; Geerlof, A. ; Di Meo, I. ; Cavestro, C. ; Hempfling, S. ; Ortiz Collazos, S. ; Mauthe, M. ; Kmiec, T. ; Cammarota, E. ; Panzeri, M.C. ; Klopstock, T. ; Sattler, M. ; Winkelmann, J. ; Messias, A.C. ; Iuso, A.
Identification of autophagy as a functional target suitable for the pharmacological treatment of mitochondrial membrane protein-associated neurodegeneration (MPAN) in vitro.Molitor, L. ; Klostermann, M. ; Bacher, S. ; Merl-Pham, J. ; Spranger, N. ; Burczyk, S. ; Ketteler, C. ; Rusha, E. ; Tews, D. ; Pertek, A. ; Proske, M. ; Busch, A. ; Reschke, S. ; Feederle, R. ; Hauck, S.M. ; Blum, H. ; Drukker, M. ; Fischer-Posovszky, P. ; König, J. ; Zarnack, K. ; Niessing, D.
Depletion of the RNA-binding protein PURA triggers changes in posttranscriptional gene regulation and loss of P-bodies.Keil, P. ; Wulf, A. ; Kachariya, N. ; Reuscher, S. ; Huhn, K. ; Silbern, I. ; Altmüller, J. ; Keller, M. ; Stehle, R. ; Zarnack, K. ; Sattler, M. ; Urlaub, H. ; Sträßer, K.
Npl3 functions in mRNP assembly by recruitment of mRNP components to the transcription site and their transfer onto the mRNA.Delhommel, F. ; Martinez Lumbreras, S. ; Sattler, M.
Combining NMR, SAXS and SANS to characterize the structure and dynamics of protein complexes.Chora, A.F. ; Pedroso, D. ; Kyriakou, E. ; Pejanovic, N. ; Colaço, H. ; Gozzelino, R. ; Barros, A. ; Willmann, K. ; Velho, T.R. ; Moita, C. ; Santos, I. ; Pereira, P. ; Carvalho, S. ; Martins, F.B. ; Ferreira, J.A. ; de Almeida, S.F. ; Benes, V. ; Anrather, J. ; Weis, S. ; Soares, M.P. ; Geerlof, A. ; Neefjes, J.J. ; Sattler, M. ; Messias, A.C. ; Neves Costa, A. ; Moita, L.F.
DNA damage independent inhibition of NF-kB transcription by anthracyclines.Napolitano, V. ; Mroz, P. ; Marciniak, M. ; Kalel, V.C. ; Softley, C. ; Janna Olmos, J.D. ; Tippler, B.G. ; Schorpp, K.K. ; Rioton, S. ; Fröhlich, T. ; Plettenburg, O. ; Hadian, K. ; Erdmann, R. ; Sattler, M. ; Popowicz, G.M. ; Dawidowski, M. ; Dubin, G.
Structure-based design, synthesis and evaluation of a novel family of PEX5-PEX14 interaction inhibitors against Trypanosoma.Gopalswamy, M. ; Zheng, C. ; Gaussmann, S. ; Kooshapur, H. ; Hambruch, E. ; Schliebs, W. ; Erdmann, R. ; Antes, I. ; Sattler, M.
Distinct conformational and energetic features define the specific recognition of (di)aromatic peptide motifs by PEX14.Petriman, N.A. ; Loureiro-López, M. ; Täschner, M. ; Zacharia, N.K. ; Georgieva, M.M. ; Boegholm, N. ; Wang, J. ; Mourao, A. ; Russell, R.B. ; Andersen, J.S. ; Lorentzen, E.
Biochemically validated structural model of the 15-subunit intraflagellar transport complex IFT-B.Daniilidis, M. ; Brandl, M.J. ; Hagn, F.
The advanced properties of circularized MSP nanodiscs facilitate high-resolution NMR studies of membrane proteins: Advanced NMR properties of circular MSP nanodiscs.Narayanan, D. ; Tran, K.T. ; Pallesen, J.S. ; Solbak, S.M. ; Qin, Y. ; Mukminova, E. ; Luchini, M. ; Vasilyeva, K.O. ; González Chichón, D. ; Goutsiou, G. ; Poulsen, C. ; Haapanen, N. ; Popowicz, G.M. ; Sattler, M. ; Olagnier, D. ; Gajhede, M. ; Bach, A.
Development of noncovalent small-molecule Keap1-Nrf2 inhibitors by fragment-based drug discovery.Makarov, D.M. ; Fadeeva, Y.A. ; Shmukler, L.E. ; Tetko, I.V.
Machine learning models for phase transition and decomposition temperature of ionic liquids.Blahut, J. ; Brandl, M.J. ; Pradhan, T. ; Reif, B. ; Tošner, Z.
Sensitivity-enhanced multidimensional solid-state NMR spectroscopy by optimal-control-based transverse mixing sequences.Tetko, I.V. ; Klambauer, G. ; Clevert, D.A. ; Shah, I. ; Benfenati, E.
Artificial intelligence meets toxicology.Cardoso Micu Menezes, F.M. ; Popowicz, G.M.
ULYSSES: An efficient and easy to use semiempirical library for C+.Kreft, L. ; Schepers, A. ; Hils, M. ; Swiontek, K. ; Flatley, A. ; Janowski, R. ; Mirzaei, M.K. ; Dittmar, M. ; Chakrapani, N. ; Desai, M.S. ; Eyerich, S. ; Deng, L. ; Niessing, D. ; Fischer, K. ; Feederle, R. ; Blank, S. ; Schmidt-Weber, C.B. ; Hilger, C. ; Biedermann, T. ; Ohnmacht, C.
A novel monoclonal IgG1 antibody specific for Galactose-alpha-1,3-galactose questions alpha-Gal epitope expression by bacteria.Napolitano, V. ; Softley, C. ; Blat, A. ; Kalel, V.C. ; Schorpp, K.K. ; Siebenmorgen, T. ; Hadian, K. ; Erdmann, R. ; Sattler, M. ; Popowicz, G.M. ; Dubin, G.
Small molecule mediated inhibition of protein cargo recognition by peroxisomal transport receptor PEX5 is toxic to Trypanosoma.Sundaria, A. ; Liberta, F. ; Savran, D. ; Sarkar, R. ; Rodina, N. ; Peters, C. ; Schwierz, N. ; Haupt, C. ; Schmidt, M. ; Reif, B.
SAA fibrils involved in AA amyloidosis are similar in bulk and by single particle reconstitution: A MAS solid-state NMR study.Cardoso Micu Menezes, F.M. ; Popowicz, G.M.
Acid rain and flue gas: Quantum chemical hydrolysis of NO2.Liu, N. ; O'Connor, P. ; Gujrati, V. ; Anzenhofer,P. ; Klemm, U. ; Kleigrewe, K. ; Sattler, M. ; Plettenburg, O. ; Ntziachristos, V.
Multifunctional croconaine nanoparticles for efficient optoacoustic imaging of deep tumors and photothermal therapy.Kitel, R. ; Rodríguez, I. ; del Corte, X. ; Atmaj, J. ; Zarnik, M. ; Surmiak, E. ; Muszak, D. ; Magiera-Mularz, K. ; Popowicz, G.M. ; Holak, T.A. ; Musielak, B.
Exploring the surface of the ectodomain of the PD-L1 immune checkpoint with small-molecule fragments.Marcisz, M. ; Gaardløs, M. ; Bojarski, K.K. ; Siebenmorgen, T. ; Zacharias, M. ; Samsonov, S.A.
Explicit solvent repulsive scaling replica exchange molecular dynamics (RS-REMD) in molecular modeling of protein-glycosaminoglycan complexes.Nguyen, A. ; Gemmecker, G. ; Softley, C. ; Movsisyan, L.D. ; Pfaffeneder, T. ; Heine, A. ; Reuter, K. ; Diederich, F. ; Sattler, M. ; Klebe, G.
19F-NMR unveils the ligand-induced conformation of a catalytically inactive twisted homodimer of tRNA-guanine transglycosylase.Jones, A. ; Walbrun, A. ; Falleroni, F. ; Rief, M. ; Sattler, M.
Conformational effects of a cancer-linked mutation in pri-miR-30c RNA.Cardoso Micu Menezes, F.M. ; Popowicz, G.M.
How to catch the ball: Fullerene binding to the corannulene pincer.Jones, A. ; Mourao, A. ; Czarna, A. ; Matsuda, A. ; Fino, R. ; Pyrc, K. ; Sattler, M. ; Popowicz, G.M.
Characterization of SARS-CoV-2 replication complex elongation and proofreading activity.Jussupow, A. ; Lopez, A. ; Baumgart, M. ; Mader, S.L. ; Sattler, M. ; Kaila, V.R.I.
Extended conformational states dominate the Hsp90 chaperone dynamics.Czarna, A. ; Plewka, J. ; Kresik, L. ; Matsuda, A. ; Karim, A. ; Robinson, C. ; O'Byrne, S. ; Cunningham, F. ; Georgiou, I. ; Wilk, P. ; Pachota, M. ; Popowicz, G.M. ; Wyatt, P.G. ; Dubin, G. ; Pyrc, K.
Refolding of lid subdomain of SARS-CoV-2 nsp14 upon nsp10 interaction releases exonuclease activity.Mishima, E. ; Ito, J. ; Wu, Z. ; Nakamura, T. ; Wahida, A. ; Doll, S. ; Tonnus, W. ; Nepachalovich, P. ; Eggenhofer, E. ; Aldrovandi, M. ; Henkelmann, B. ; Yamada, K.i. ; Wanninger, J. ; Zilka, O. ; Sato, E. ; Feederle, R. ; Hass, D, ; Maida, A. ; Mourao, A. ; Linkermann, A. ; Geissler, E.K. ; Nakagawa, K. ; Abe, T. ; Fedorova, M. ; Proneth, B. ; Pratt, D.A. ; Conrad, M.
A non-canonical vitamin K cycle is a potent ferroptosis suppressor.Metelytsia, L.O. ; Hodyna, D.M. ; Semenyuta, I.V. ; Kovalishyn, V.V. ; Rogalsky, S.P. ; Derevianko, Y.K. ; Brovarets, V.S. ; Tetko, I.V.
Theoretical and experimental studies of phosphonium ionic liquids as potential antibacterials of MDR Acinetobacter baumannii.Jones, A. ; Grass, C. ; Meininger, I. ; Geerlof, A. ; Klostermann, M. ; Zarnack, K. ; Krappmann, D. ; Sattler, M.
Modulation of pre-mRNA structure by hnRNP proteins regulates alternative splicing of MALT1.Xue, K. ; Sarkar, R. ; Tosner, Z. ; Reif, B.
Field and magic angle spinning frequency dependence of proton resonances in rotating solids.Hillenmayer, A. ; Wertheimer, C.M. ; Geerlof, A. ; Eibl, K.H. ; Priglinger, S. ; Priglinger, C. ; Ohlmann, A.
Galectin-1 and -3 in high amounts inhibit angiogenic properties of human retinal microvascular endothelial cells in vitro.Jessberger, N. ; Diedrich, R. ; Janowski, R. ; Niessing, D. ; Märtlbauer, E.
Presence and function of Hbl B', the fourth protein component encoded by the hbl operon in Bacillus cereus.Opdensteinen, P. ; Sperl, L.E. ; Mohamadi, M. ; Kündgen-Redding, N. ; Hagn, F. ; Buyel, J.F.
The transient expression of recombinant proteins in plant cell packs facilitates stable isotope labeling for NMR spectroscopy.Schuhmann, P. ; Engstler, C. ; Klöpfer, K. ; Gügel, I.L. ; Abbadi, A. ; Dreyer, F.S. ; Leckband, G. ; Bölter, B. ; Hagn, F. ; Soll, J. ; Carrie, C.
Two wrongs make a right: Heat stress reversion of a male-sterile Brassica napus line.Miranda, A.S. ; Marcos, P.M. ; Ascenso, J.R. ; Berberan-Santos, M.N. ; Cardoso Micu Menezes, F.M.
Anion binding by fluorescent ureido-hexahomotrioxacalix[3]arene receptors: An NMR, absorption and emission spectroscopic study.Xia, Z. ; Karpov, P. ; Popowicz, G.M. ; Sattler, M. ; Tetko, I.V.
What features of ligands are relevant to the opening of cryptic pockets in drug targets?Harati Taji, Z. ; Bielytskyi, P. ; Shein, M. ; Sani, M.A. ; Seitz, S. ; Schütz, A.K.
Transient RNA interactions leave a covalent imprint on a viral capsid protein.Özparpucu, M. ; Sánchez-Ferrer, A. ; Schuh, M. ; Wilhelm, B. ; Sarkar, R. ; Reif, B. ; Windeisen-Holzhauser, E. ; Richter, K.
Acidic wood extractives accelerate the curing process of emulsion polymer isocyanate adhesives.Rusanov, A.I. ; Dmitrieva, O.A. ; Mamardashvili, N.Z. ; Tetko, I.V.
More is not always better: Local models provide accurate predictions of spectral properties of porphyrins.Napolitano, V. ; Dabrowska, A. ; Schorpp, K.K. ; Mourao, A. ; Barreto-Duran, E. ; Benedyk, M. ; Botwina, P. ; Brandner, S. ; Bostock, M.J. ; Chykunova, Y. ; Czarna, A. ; Dubin, G. ; Fröhlich, T. ; Hölscher, M. ; Jedrysik, M. ; Matsuda, A. ; Owczarek, K. ; Pachota, M. ; Plettenburg, O. ; Potempa, J.S. ; Rothenaigner, I. ; Schlauderer, F. ; Slysz, K. ; Szczepanski, A. ; Greve-Isdahl Mohn, K. ; Blomberg, B. ; Sattler, M. ; Hadian, K. ; Popowicz, G.M. ; Pyrc, K.
Acriflavine, a clinically approved drug, inhibits SARS-CoV-2 and other betacoronaviruses.Chaves-Arquero, B. ; Martinez Lumbreras, S. ; Camero, S. ; Santiveri, C.M. ; Mirassou, Y. ; Campos-Olivas, R. ; Jimenez, M. ; Calvo, O. ; Pérez-Cañadillas, J.M.
Structural basis of Nrd1-Nab3 heterodimerization.Popowicz, G.M. ; Pyrc, K. ; Hadian, K.
Vaccination versus SARS-CoV-2 Omicron: Three vaccine doses win the battle.Jones, A. ; Tikhaia, E. ; Mourao, A. ; Sattler, M.
Structural effects of m6A modification of the Xist A-repeat AUCG tetraloop and its recognition by YTHDC1.Biebl, M.M. ; Delhommel, F. ; Faust, O. ; Zak, K.M. ; Agam, G. ; Guo, X. ; Mühlhofer, M. ; Dahiya, V. ; Hillebrand, D. ; Popowicz, G.M. ; Kampmann, M. ; Lamb, D.C. ; Rosenzweig, R. ; Sattler, M. ; Buchner, J.
NudC guides client transfer between the Hsp40/70 and Hsp90 chaperone systems.Margreiter, M.A. ; Witzenberger, M. ; Wasser, Y. ; Davydova, E.-O. ; Janowski, R. ; Metz, J. ; Habib, P. ; Sahnoun, S.E.M. ; Sobisch, C. ; Poma, B. ; Palomino-Hernández, O. ; Wagner, M. ; Carell, T. ; Jon Shah, N. ; Schulz, J.B. ; Niessing, D. ; Voigt, A. ; Rossetti, G.
Small-molecule modulators of TRMT2A decrease PolyQ aggregation and PolyQ-induced cell death.Lam, D.D. ; Williams, R.H. ; Lujan, E. ; Tanabe, K. ; Huber, G. ; Saw, N.L. ; Merl-Pham, J. ; Salminen, A.V. ; Lohse, D. ; Spendiff, S. ; Plastini, M.J. ; Zech, M. ; Lochmüller, H. ; Geerlof, A. ; Hauck, S.M. ; Shamloo, M. ; Wernig, M. ; Winkelmann, J.
Collagen VI regulates motor circuit plasticity and motor performance by cannabinoid modulation.Ksenofontov, A.A. ; Lukanov, M.M. ; Bocharov, P.S. ; Berezin, M.B. ; Tetko, I.V.
Deep neural network model for highly accurate prediction of BODIPYs absorption.Chrustowicz, J. ; Sherpa, D. ; Teyra, J. ; Loke, M.S. ; Popowicz, G.M. ; Basquin, J. ; Sattler, M. ; Prabu, J.R. ; Sidhu, S.S. ; Schulman, B.A.
Multifaceted N-degron recognition and ubiquitylation by GID/CTLH E3 ligases.Bernaudat, F. ; Gustems, M. ; Günther, J. ; Oliva, M.F. ; Buschle, A. ; Göbel,C. ; Pagniez, P. ; Lupo, J. ; Signor, L. ; Müller, C.W. ; Morand, P. ; Sattler, M. ; Hammerschmidt, W. ; Petosa, C.
Structural basis of DNA methylation-dependent site selectivity of the Epstein-Barr virus lytic switch protein ZEBRA/Zta/BZLF1.Heumüller, A.W. ; Jones, A. ; Mourao, A. ; Klangwart, M. ; Shi, C. ; Wittig, I. ; Fischer, A. ; Muhly Reinholz, M. ; Buchmann, G.K. ; Dieterich, C. ; Potente, M. ; Braun, T. ; Grote, P. ; Jaé, N. ; Sattler, M. ; Dimmeler, S.
Locus-conserved circular RNA cZNF292 controls endothelial cell flow responses.Reif, B.
Deuteration for high-resolution detection of protons in protein magic angle spinning (MAS) solid-state NMR.Borchard, S. ; Raschke, S. ; Zak, K.M. ; Eberhagen, C. ; Einer, C. ; Weber, E. ; Müller, S.M. ; Michalke, B. ; Lichtmannegger, J. ; Wieser, A. ; Rieder, T. ; Popowicz, G.M. ; Adamski, J. ; Klingenspor, M. ; Coles, A.H. ; Viana, R. ; Vendelbo, M.H. ; Sandahl, T.D. ; Schwerdtle, T. ; Plitz, T. ; Zischka, H.
Bis-choline tetrathiomolybdate prevents copper-induced blood-brain barrier damage.Liu, N. ; O'Connor, P. ; Gujrati, V. ; Gorpas, D. ; Glasl, S. ; Blutke, A. ; Walch, A.K. ; Kleigrewe, K. ; Sattler, M. ; Plettenburg, O. ; Ntziachristos, V.
Facile synthesis of a croconaine-based nanoformulation for optoacoustic imaging and photothermal therapy.Albanese, M. ; Chen, Y.-F. A. ; Hüls, C. ; Gärtner, K. ; Tagawa, T. ; Mejias-Perez, E. ; Keppler, O.T. ; Göbel,C. ; Zeidler, R. ; Shein, M. ; Schütz, A.K. ; Hammerschmidt, W.
MicroRNAs are minor constituents of extracellular vesicles that are rarely delivered to target cells.Lopez, A. ; Dahiya, V. ; Delhommel, F. ; Freiburger, L. ; Stehle, R. ; Asami, S. ; Rutz, D. ; Blair, L. ; Buchner, J. ; Sattler, M.
Client binding shifts the populations of dynamic Hsp90 conformations through an allosteric network.Li, M. ; Gaussmann, S. ; Tippler, B. ; Ott, J.J. ; Popowicz, G.M. ; Schliebs, W. ; Sattler, M. ; Erdmann, R. ; Kalel, V.C.
Novel trypanocidal inhibitors that block glycosome biogenesis by targeting PEX3–PEX19 interaction.Olguín-Contreras, L.F. ; Mendler, A.N. ; Popowicz, G.M. ; Hu, B. ; Nößner, E.
Double strike approach for tumor attack: Engineering T cells using a CD40L:CD28 chimeric co-stimulatory switch protein for enhanced tumor targeting in adoptive cell therapy.Behrens, G. ; Edelmann, S.L. ; Raj, T. ; Kronbeck, N. ; Monecke, T. ; Davydova, E.-O. ; Wong, E.H. ; Kifinger, L. ; Giesert, F. ; Kirmaier, M.E. ; Hohn, C. ; de Jonge, L.S. ; Pisfil, M.G. ; Fu, M. ; Theurich, S. ; Feske, S. ; Kawakami, N. ; Wurst, W. ; Niessing, D. ; Heissmeyer, V.
Disrupting Roquin-1 interaction with Regnase-1 induces autoimmunity and enhances antitumor responses.Ghosh, D. ; Koch, U. ; Hadian, K. ; Sattler, M. ; Tetko, I.V.
Highly accurate filters to flag frequent hitters in alphascreen assays by suggesting their mechanism.Mühlhofer, M. ; Peters, C. ; Kriehuber, T. ; Kreuzeder, M. ; Kazman, P. ; Rodina, N. ; Reif, B. ; Haslbeck, M. ; Weinkauf, S. ; Buchner, J.
Phosphorylation activates the yeast small heat shock protein Hsp26 by weakening domain contacts in the oligomer ensemble.Mishra, K. ; Fuenzalida Werner, J.P. ; Pennacchietti, F. ; Janowski, R. ; Chmyrov, A. ; Huang, Y. ; Zakian Dominguez, C.M. ; Klemm, U. ; Testa, I. ; Niessing, D. ; Ntziachristos, V. ; Stiel, A.-C.
Genetically encoded photo-switchable molecular sensors for optoacoustic and super-resolution imaging.Fottner, M. ; Weyh, M. ; Gaussmann, S. ; Schwarz, D. ; Sattler, M. ; Lang, K.
A modular toolbox to generate complex polymeric ubiquitin architectures using orthogonal sortase enzymes.Makarov, D.M. ; Fadeeva, Y.A. ; Shmukler, L.E. ; Tetko, I.V.
Beware of proper validation of models for ionic Liquids!Fino, R. ; Lenhart, D. ; Kalel, V.C. ; Softley, C. ; Napolitano, V. ; Byrne, R. ; Schliebs, W. ; Dawidowski, M. ; Erdmann, R. ; Sattler, M. ; Schneider, G. ; Plettenburg, O. ; Popowicz, G.M.
Computer-aided design and synthesis of a new class of PEX14 inhibitors: substituted 2,3,4,5-tetrahydrobenzo[F][1,4]oxazepines as potential new trypanocidal agents.Zhang, X. ; Schuhmachers, P. ; Mourao, A. ; Giansanti, P. ; Murer, A. ; Thumann, S. ; Kuklik-Roos, C. ; Beer, S. ; Hauck, S.M. ; Hammerschmidt, W. ; Kuppers, R. ; Kuster, B. ; Raab, M. ; Strebhardt, K. ; Sattler, M. ; Münz, C. ; Kempkes, B.
PLK1-dependent phosphorylation restrains EBNA2 activity and lymphomagenesis in EBV-infected mice.Kleinstreuer, N.C. ; Tetko, I.V. ; Tong, W.
Introduction to special issue: Computational toxicology.Günsel, U. ; Hagn, F.
Lipid nanodiscs for high-resolution NMR studies of membrane proteins.Tošner, Z. ; Brandl, M.J. ; Blahut, J. ; Glaser, S.J. ; Reif, B.
Maximizing efficiency of dipolar recoupling in solid-state NMR using optimal control sequences.Sperl, L.E. ; Rührnößl, F. ; Schiller, A. ; Haslbeck, M. ; Hagn, F.
High-resolution analysis of the conformational transition of pro-apoptotic Bak at the lipid membrane.Mehar, R. ; Swarnakar, S. ; Lakkakula, S. ; Verma, A.K. ; Bhaskar, L.V.K.S.
Interleukin-6 gene -174G>C promoter polymorphism reduces the risk of periodontitis in Brazilian populations: A meta-analysis.Hoefig, K.P. ; Reim, A. ; Gallus, C. ; Wong, E.H. ; Behrens, G. ; Conrad, C. ; Xu, M. ; Kifinger, L. ; Ito-Kureha, T. ; Defourny, K.A.Y. ; Geerlof, A. ; Mautner, J.M. ; Hauck, S.M. ; Baumjohann, D. ; Feederle, R. ; Mann, M. ; Wierer, M. ; Glasmacher, E. ; Heissmeyer, V.
Defining the RBPome of primary T helper cells to elucidate higher-order Roquin-mediated mRNA regulation.Walla, B. ; Bischoff, D. ; Janowski, R. ; Von Den Eichen, N. ; Niessing, D. ; Weuster-Botz, D.
Transfer of a rational crystal contact engineering strategy between diverse alcohol dehydrogenases.Tan, H. ; Su, W. ; Zhang, W. ; Zhang, J. ; Sattler, M. ; Zou, P.
Generation of novel long-acting GLP-1R agonists using DARPins as a scaffold.Fukumura, K. ; Yoshimoto, R. ; Sperotto, L. ; Kang, H.-S. ; Hirose, T. ; Inoue, K. ; Sattler, M. ; Mayeda, A.
SPF45/RBM17-dependent, but not U2AF-dependent, splicing in a distinct subset of human short introns.Reyes Romero, A. ; Lunev, S. ; Popowicz, G.M. ; Calderone, V. ; Gentili, M. ; Sattler, M. ; Plewka, J. ; Taube, M. ; Kozak, M. ; Holak, T.A. ; Dömling, A.S.S. ; Groves, M.R.
A fragment-based approach identifies an allosteric pocket that impacts malate dehydrogenase activity.Zak, K.M. ; Bostock, M.J. ; Waligorska, I. ; Thøgersen, I.B. ; Enghild, J.J. ; Popowicz, G.M. ; Grudnik, P. ; Potempa, J.S. ; Ksiazek, M.
Latency, thermal stability, and identification of an inhibitory compound of mirolysin, a secretory protease of the human periodontopathogen Tannerella forsythia.Sperl, L.E. ; Hagn, F.
NMR structural and biophysical analysis of the disease-linked inner mitochondrial membrane protein MPV17.Lian, X. ; Xia, Z. ; Li, X. ; Karpov, P. ; Jin, H. ; Tetko, I.V. ; Xia, J. ; Wu, S.
Anti-MRSA drug discovery by ligand-based virtual screening and biological evaluation.Hermann, J. ; Bischoff, D. ; Grob, P. ; Janowski, R. ; Hekmat, D. ; Niessing, D. ; Zacharias, M. ; Weuster-Botz, D.
Controlling protein crystallization by free energy guided design of interactions at crystal contacts.Munshaw, S. ; Bruche, S. ; Redpath, A.N. ; Jones, A. ; Patel, J. ; Dube, K.N. ; Lee, R. ; Hester, S.S. ; Davies, R. ; Neal, G. ; Handa, A. ; Sattler, M. ; Fischer, R. ; Channon, K.M. ; Smart, N.
Thymosin β4 protects against aortic aneurysm via endocytic regulation of growth factor signaling.Mansouri, K. ; Karmaus, A.L. ; Fitzpatrick, J. ; Patlewicz, G. ; Pradeep, P. ; Alberga, D. ; Alepee, N. ; Allen, T.E.H. ; Allen, D. ; Alves, V.M. ; Andrade, C.H. ; Auernhammer, T.R. ; Ballabio, D. ; Bell, S. ; Benfenati, E. ; Bhattacharya, S. ; Bastos, J.V. ; Boyd, S. ; Brown, J.B. ; Capuzzi, S.J. ; Chushak, Y. ; Ciallella, H. ; Clark, A.M. ; Consonni, V. ; Daga, P.R. ; Ekins, S. ; Farag, S. ; Fedorov, M. ; Fourches, D. ; Gadaleta, D. ; Gao, F. ; Gearhart, J.M. ; Goh, G. ; Goodman, J.M. ; Grisoni, F. ; Grulke, C.M. ; Hartung, T. ; Hirn, M. ; Karpov, P. ; Korotcov, A. ; Lavado, G.J. ; Lawless, M. ; Li, X. ; Luechtefeld, T. ; Lunghini, F. ; Mangiatordi, G.F. ; Marcou, G. ; Marsh, D. ; Martin, T. ; Mauri, A. ; Muratov, E.N. ; Myatt, G.J. ; Nguyen, D.T. ; Nicolotti, O. ; Note, R. ; Pande, P. ; Parks, A.K. ; Peryea, T. ; Polash, A.H. ; Rallo, R. ; Roncaglioni, A. ; Rowlands, C.J. ; Ruiz, P. ; Russo, D.P. ; Sayed, A. ; Sayre, R. ; Sheils, T. ; Siegel, C. ; Silva, A.C. ; Simeonov, A. ; Sosnin, S. ; Southall, N. ; Strickland, J. ; Tang, Y. ; Teppen, B. ; Tetko, I.V. ; Thomas, D. ; Tkachenko, V. ; Todeschini, R. ; Toma, C. ; Tripodi, I. ; Trisciuzzi, D. ; Tropsha, A. ; Varnek, A. ; Vukovic, K. ; Wang, Z. ; Wang, L. ; Waters, K.M. ; Wedlake, A.J. ; Wijeyesakere, S.J. ; Wilson, D. ; Xiao, Z. ; Yang, H. ; Zahoranszky-Kohalmi, G. ; Zakharov, A.V. ; Zhang, F.F. ; Zhang, Z. ; Zhao, T. ; Zhu, H. ; Zorn, K.M. ; Casey, W. ; Kleinstreuer, N.C.
CATMoS: Collaborative acute toxicity modeling suite.Stadler, D. ; Kächele, M. ; Jones, A. ; Hess J. ; Urban, C. ; Schneider, J. ; Xia, Y. ; Oswald, A. ; Nebioglu, F. ; Bester, R. ; Lasitschka, F. ; Ringelhan, M. ; Ko, C. ; Chou, W.M. ; Geerlof, A. ; van de Klundert, M. ; Wettengel, J.M. ; Schirmacher, P. ; Heikenwälder, M. ; Schreiner, S. ; Bartenschlager, R. ; Pichlmair, A. ; Sattler, M. ; Unger, K. ; Protzer, U.
Interferon-induced degradation of the persistent hepatitis B virus cccDNA form depends on ISG20.Georgiadi, A. ; Lopez Salazar, V. ; El-Merahbi, R. ; Karikari, R.A. ; Ma, X. ; Mourao, A. ; Klepac, K. ; Bühler, L. ; Alfaro, A.J. ; Kaczmarek, I. ; Linford, A. ; Bosma, M. ; Shilkova, O. ; Ritvos, O. ; Nakamura, N. ; Hirose, S. ; Lassi, M. ; Teperino, R. ; Machado, J. ; Scheideler, M. ; Dietrich, A. ; Geerlof, A. ; Feuchtinger, A. ; Blutke, A. ; Fischer, K. ; Müller, T.D. ; Kessler, K. ; Schöneberg, T. ; Thor, D. ; Hornemann, S. ; Kruse, M. ; Nawroth, P.P. ; Pivovarova-Ramich, O. ; Pfeiffer, A.F.H. ; Sattler, M. ; Blüher, M. ; Herzig, S.
Orphan GPR116 mediates the insulin sensitizing effects of the hepatokine FNDC4 in adipose tissue.Liu, N. ; Gujrati, V. ; Malekzadeh-Najafabadi, J. ; Werner, J.P,F. ; Klemm, U. ; Tang, L. ; Chen, Z. ; Prakash, J. ; Huang, Y. ; Stiel, A.-C. ; Mettenleiter, G. ; Aichler, M. ; Blutke, A. ; Walch, A.K. ; Kleigrewe, K. ; Razansky, D. ; Sattler, M. ; Ntziachristos, V.
Croconaine-based nanoparticles enable efficient optoacoustic imaging of murine brain tumors.Bauer, S. ; Mekonnen, D.W. ; Hartmann, M. ; Yildiz, I. ; Janowski, R. ; Lange, B. ; Geist, B. ; Zeier, J. ; Schäffner, A.
UGT76B1, a promiscuous hub of small molecule-based immune signaling, glucosylates N-hydroxypipecolic acid, and balances plant immunity.Gaussmann, S. ; Gopalswamy, M. ; Eberhardt, M. ; Reuter, M. ; Zou, P. ; Schliebs, W. ; Erdmann, R. ; Sattler, M.
Membrane interactions of the peroxisomal proteins PEX5 and PEX14.Pallesen, J.S. ; Narayanan, D. ; Tran, K.T. ; Solbak, S.M. ; Marseglia, G. ; Sørensen, L.M.E. ; Høj, L.J. ; Munafò, F. ; Carmona, R.M.C. ; Garcia, A.D. ; Desu, H.L. ; Brambilla, R. ; Johansen, T.N. ; Popowicz, G.M. ; Sattler, M. ; Gajhede, M. ; Bach, A.
Deconstructing noncovalent kelch-like ECH-associated protein 1 (Keap1) inhibitors into fragments to reconstruct new potent compounds.Molitor, L. ; Bacher, S. ; Burczyk, S. ; Niessing, D.
The molecular function of PURA andi Its implications in neurological diseases.Liu, N. ; O'Connor, P. ; Gujrati, V. ; Gorpas, D. ; Glasl, S. ; Blutke, A. ; Walch, A.K. ; Kleigrewe, K. ; Sattler, M. ; Plettenburg, O. ; Ntziachristos, V.
Facile synthesis of a croconaine-based nanoformulation for optoacoustic imaging and photothermal therapy.Schuch, L.A. ; Forstner, M. ; Rapp, C.K. ; Li, Y. ; Smith, D.E.C. ; Mendes, M.I. ; Delhommel, F. ; Sattler, M. ; Emiralioğlu, N. ; Taskiran, E.Z. ; Orhan, D. ; Kiper, N. ; Rohlfs, M. ; Jeske, T. ; Hastreiter, M. ; Gerstlauer, M. ; Torrent-Vernetta, A. ; Moreno-Galdó, A. ; Kammer, B. ; Brasch, F. ; Reu-Hofer, S. ; Griese, M.
FARS1-related disorders caused by bi-allelic mutations in cytosolic phenylalanyl-tRNA synthetase genes: Look beyond the lungs!Zhang, M. ; Gui, M. ; Wang, Z.F. ; Gorgulla, C. ; Yu, J.J. ; Wu, H. ; Sun, Z.J. ; Klenk, C. ; Merklinger, L. ; Morstein, L. ; Hagn, F. ; Plückthun, A. ; Brown, A. ; Nasr, M.L. ; Wagner, G.
Cryo-EM structure of an activated GPCR-G protein complex in lipid nanodiscs.Naarmann-de Vries, I.S. ; Senatore, R. ; Moritz, B. ; Marx, G. ; Urlaub, H. ; Niessing, D. ; Ostareck, D.H. ; Ostareck-Lederer, A.
Methylated HNRNPK acts on RPS19 to regulate ALOX15 synthesis in erythropoiesis.Biebl, M.M. ; Lopez, A. ; Rehn, A. ; Freiburger, L. ; Lawatscheck, J. ; Blank, B. ; Sattler, M. ; Buchner, J.
Structural elements in the flexible tail of the co-chaperone p23 coordinate client binding and progression of the Hsp90 chaperone cycle.Wu, L. ; Huang, R. ; Tetko, I.V. ; Xia, Z. ; Xu, J. ; Tong, W.
Trade off predictivity and explainability for machine-learning powered predictive toxicology: An in-depth investigation with Tox21 data sets.Reuter, M. ; Kooshapur, H. ; Suda, J.G. ; Gaussmann, S. ; Neuhaus, A. ; Brühl, L. ; Bharti, P. ; Jung, M. ; Schliebs, W. ; Sattler, M. ; Erdmann, R.
Competitive microtubule binding of PEX14 coordinates peroxisomal protein import and motility.Semenyuta, I.V. ; Trush, M.M. ; Kovalishyn, V.V. ; Rogalsky, S.P. ; Hodyna, D.M. ; Karpov, P. ; Xia, Z. ; Tetko, I.V. ; Metelytsia, L.O.
Structure-activity relationship modeling and experimental validation of the imidazolium and pyridinium based ionic liquids as potential antibacterials of mdr Acinetobacter baumannii and Staphylococcus aureus.Savitskiy, S. ; Wachtel, R. ; Pourjafar-Dehkordi, D. ; Kang, H.-S. ; Trauschke, V. ; Lamb, D.C. ; Sattler, M. ; Zacharias, M. ; Itzen, A.
Proteolysis of Rab32 by Salmonella GtgE induces an inactive GTPase conformation.Schütz, A.K.
Solid-state NMR approaches to investigate large enzymes in complex with substrates and inhibitors.Zorro Shahidian, L. ; Haas, M. ; Le Gras, S. ; Nitsch, S. ; Mourao, A. ; Geerlof, A. ; Margueron, R. ; Michaelis, J. ; Daujat, S. ; Schneider, R.
Succinylation of H3K122 destabilizes nucleosomes and enhances transcription.Siehler, J. ; Blöchinger, A. ; Akgün, M. ; Wang, X. ; Shahryari, A. ; Geerlof, A. ; Lickert, H. ; Burtscher, I.
Generation of a heterozygous C-peptide-mCherry reporter human iPSC line (HMGUi001-A-8).Lopez, A. ; Elimelech, A.R. ; Klimm, K. ; Sattler, M.
The charged linker modulates the conformations and molecular interactions of Hsp90.Liwocha, J. ; Krist, D.T. ; van der Heden van Noort, G.J. ; Hansen, F.M. ; Truong, V.H. ; Karayel, O. ; Purser, N. ; Houston, D. ; Burton, N. ; Bostock, M.J. ; Sattler, M. ; Mann, M. ; Harrison, J.S. ; Kleiger, G. ; Ovaa, H. ; Schulman, B.A.
Linkage-specific ubiquitin chain formation depends on a lysine hydrocarbon ruler.Goba, I. ; Goricanec, D. ; Schum, D. ; Hillenbrand, M. ; Plückthun, A. ; Hagn, F.
Probing the conformation states of neurotensin receptor 1 variants by NMR site-directed methyl labeling.Tan, H. ; Su, W. ; Zhang, W. ; Zhang, J. ; Sattler, M. ; Zou, P.
Albumin-binding domain extends half-life of glucagon-like peptide-1.Pradhan, T. ; Annamalai, K. ; Sarkar, R. ; Hegenbart, U. ; Schönland, S. ; Fändrich, M. ; Reif, B.
Solid state NMR assignments of a human λ-III immunoglobulin light chain amyloid fibril.Niu, Z. ; Prade, E. ; Malideli, E. ; Hille, K. ; Jussupow, A. ; Mideksa, Y.G. ; Yan, L.M. ; Qian, C. ; Fleisch, M. ; Messias, A.C. ; Sarkar, R. ; Sattler, M. ; Lamb, D.C. ; Feige, M.J. ; Camilloni, C. ; Kapurniotu, A. ; Reif, B.
Structural insight into IAPP-derived amyloid inhibitors and their mechanism of action.Tetko, I.V. ; Engkvist, O.
From Big Data to Artificial Intelligence: Chemoinformatics meets new challenges.Sarkar, R.
Chapter 14: Singlet-assisted exchange NMR spectroscopy.Calonaci, N. ; Jones, A. ; Cuturello, F. ; Sattler, M. ; Bussi, G.
Machine learning a model for RNA structure prediction.Zaucha, J. ; Softley, C. ; Sattler, M. ; Frishman, D. ; Popowicz, G.M.
Deep learning model predicts water interaction sites on the surface of proteins using limited-resolution data.Pradhan, T. ; Annamalai, K. ; Sarkar, R. ; Huhn, S. ; Hegenbart, U. ; Schönland, S. ; Fändrich, M. ; Reif, B.
Seeded fibrils of the germline variant of human λ-III immunoglobulin light chain FOR005 have a similar core as patient fibrils with reduced stability.Tetko, I.V. ; Karpov, P. ; Van Deursen, R. ; Godin, G.
State-of-the-art augmented NLP transformer models for direct and single-step retrosynthesis.Xue, K. ; Sarkar, R. ; Lalli, D. ; Koch, B. ; Pintacuda, G. ; Tosner, Z. ; Reif, B.
Impact of magnetic field strength on resolution and sensitivity of proton resonances in biological solids.Donau, C. ; Späth, F. ; Sosson, M. ; Kriebisch, B.A.K. ; Schnitter, F. ; Tena-Solsona, M. ; Kang, H.-S. ; Salibi, E. ; Sattler, M. ; Mutschler, H. ; Boekhoven, J.
Active coacervate droplets as a model for membraneless organelles and protocells.Jagtap, P.K. ; Kubelka, T. ; Soni, K. ; Will, C.L. ; Garg, D. ; Sippel, C. ; Kapp, T.G. ; Potukuchi, H.K. ; Schorpp, K.K. ; Hadian, K. ; Kessler, H. ; Lührmann, R. ; Hausch, F. ; Bach, T. ; Sattler, M.
Identification of phenothiazine derivatives as UHM-binding inhibitors of early spliceosome assembly.Jussupow, A. ; Messias, A.C. ; Stehle, R. ; Geerlof, A. ; Solbak, S.M.Ø. ; Paissoni, C. ; Bach, A. ; Sattler, M. ; Camilloni, C.
The dynamics of linear polyubiquitin.Kolonko, M. ; Bystranowska, D. ; Taube, M. ; Kozak, M. ; Bostock, M.J. ; Popowicz, G.M. ; Ożyhar, A. ; Greb-Markiewicz, B.
The intrinsically disordered region of GCE protein adopts a more fixed structure by interacting with the LBD of the nuclear receptor FTZ-F1.Lampl, S. ; Janas, M.K. ; Donakonda, S. ; Brugger, M. ; Lohr, K. ; Schneider, A. ; Manske, K. ; Sperl, L.E. ; Kläger, S. ; Küster, B. ; Wettmarshausen, J. ; Müller, C. ; Laschinger, M. ; Hartmann, D. ; Hüser, N. ; Perocchi, F. ; Schmitt-Kopplin, P. ; Hagn, F. ; Zender, L. ; Hornung, V. ; Borner, C. ; Pichlmair, A. ; Kashkar, H. ; Klingenspor, M. ; Prinz, M. ; Schreiner, S. ; Conrad, M. ; Jost, P.J. ; Zischka, H. ; Steiger, K. ; Krönke, M. ; Zehn, D. ; Protzer, U. ; Heikenwälder, M. ; Knolle, P.A. ; Wohlleber, D.
Reduced mitochondrial resilience enables non-canonical induction of apoptosis after TNF receptor signaling in virus-infected hepatocytes.Santovito, D. ; Egea, V. ; Bidzhekov, K. ; Natarelli, L. ; Mourao, A. ; Blanchet, X. ; Wichapong, K. ; Aslani, M. ; Brunßen, C. ; Horckmans, M. ; Hristov, M. ; Geerlof, A. ; Lutgens, E. ; Daemen, M.J.A.P. ; Hackeng, T. ; Ries, C. ; Chavakis, T. ; Morawietz, H. ; Naumann, R. ; Hundelshausen, P.V. ; Steffens, S. ; Duchêne, J. ; Megens, R.T.A. ; Sattler, M. ; Weber, C.
Autophagy unleashes noncanonical microRNA functions.Reinking, H.K. ; Kang, H.-S. ; Götz, M.J. ; Li, H.Y. ; Kieser, A. ; Zhao, S. ; Acampora, A.C. ; Weickert, P. ; Fessler, E. ; Jae, L.T. ; Sattler, M. ; Stingele, J.
DNA structure-specific cleavage of DNA-protein crosslinks by the SPRTN protease.Steiner, A. ; Schlepckow, K. ; Brunner, B. ; Steiner, H. ; Haass, C. ; Hagn, F.
γ-Secretase cleavage of the Alzheimer risk factorTREM2 is determined by its intrinsic structural dynamics.Rydzek, S. ; Shein, M. ; Bielytskyi, P. ; Schütz, A.K.
Observation of a transient reaction intermediate illuminates the mechanochemical cycle of the AAA-ATPase p97.Fuenzalida Werner, J.P. ; Huang, Y. ; Mishra, K. ; Janowski, R. ; Vetschera, P. ; Heichler, C. ; Chmyrov, A. ; Neufert, C. ; Niessing, D. ; Ntziachristos, V. ; Stiel, A.-C.
Challenging a preconception: Optoacoustic spectrum differs from the absorption spectrum of proteins and dyes for molecular imaging.Delhommel, F. ; Sattler, M.
When less is more: Combining site-specific isotope labeling and NMR unravels structural details of huntingtin repeats.Heckmeier, P.J. ; Agam, G. ; Teese, M.G. ; Hoyer, M. ; Stehle, R. ; Lamb, D.C. ; Langosch, D.
Determining the stoichiometry of small protein oligomers using steady-state fluorescence anisotropy.Esgleas Izquierdo, M. ; Falk, S. ; Forné, I. ; Thiry, M. ; Najas, S. ; Zhang, S. ; Mas-Sanchez, A. ; Geerlof, A. ; Niessing, D. ; Wang, Z. ; Imhof, A. ; Götz, M.
Trnp1 organizes diverse nuclear membrane-less compartments in neural stem cells.Seitz, S. ; Habjanic, J. ; Schütz, A.K. ; Bartenschlager, R.
The hepatitis B virus envelope proteins: Molecular gymnastics throughout the viral life cycle.Softley, C. ; Zak, K.M. ; Bostock, M.J. ; Fino, R. ; Zhou, R.X. ; Kolonko, M. ; Mejdi-Nitiu, R. ; Meyer, H. ; Sattler, M. ; Popowicz, G.M.
Structure and molecular recognition mechanism of IMP-13 metallo-β-lactamase. (vol 64, e00123-20, 2020).Muratov, E.N. ; Bajorath, J. ; Sheridan, R.P. ; Tetko, I.V. ; Filimonov, D. ; Poroikov, V. ; Oprea, T.I. ; Baskin, I.I. ; Varnek, A. ; Roitberg, A. ; Isayev, O. ; Curtarolo, S. ; Fourches, D. ; Cohen, Y. ; Aspuru-Guzik, A. ; Winkler, D.A. ; Agrafiotis, D. ; Cherkasov, A. ; Tropsha, A.
QSAR without borders (vol 10, pg 531, 2020).Škuta, C. ; Cortés-Ciriano, I. ; Dehaen, W. ; Kříž, P. ; Van Westen, G.J.P. ; Tetko, I.V. ; Bender, A. ; Svozil, D.
QSAR-derived affinity fingerprints (part 1): Fingerprint construction and modeling performance for similarity searching, bioactivity classification and scaffold hopping.Soni, K. ; Martinez-Lumbreras, S. ; Sattler, M.
Conformational dynamics from ambiguous zinc coordination in the RanBP2-type zinc finger of RBM5.Softley, C. ; Bostock, M.J. ; Popowicz, G.M. ; Sattler, M.
Paramagnetic NMR in drug discovery.Santovito, D. ; Egea, V. ; Bidzhekov, K. ; Natarelli, L. ; Mourao, A. ; Blanchet, X. ; Wichapong, K. ; Aslani, M. ; Brunßen, C. ; Horckmans, M. ; Hristov, M. ; Geerlof, A. ; Lutgens, E. ; Daemen, M.J.A.P. ; Hackeng, T. ; Ries, C. ; Chavakis, T. ; Morawietz, H. ; Naumann, R. ; von Hundelshausen, P. ; Steffens, S. ; Duchêne, J. ; Megens, R.T.A. ; Sattler, M. ; Weber, C.
Noncanonical inhibition of caspase-3 by a nuclear microRNA confers endothelial protection by autophagy in atherosclerosis.Niu, Z. ; Sarkar, R. ; Aichler, M. ; Wester, H. ; Yousefi, B.H. ; Reif, B.
Mapping of the binding interface of PET tracer molecules and Alzheimer Disease Aβ fibrils using MAS solid-state NMR spectroscopy.Vieweg, S. ; Mulholland, K. ; Bräuning, B. ; Kachariya, N. ; Lai, Y.C. ; Toth, R. ; Singh, P.K. ; Volpi, I. ; Sattler, M. ; Groll, M. ; Itzen, A. ; Muqit, M.M.K.
PINK1-dependent phosphorylation of Serine111 within the SF3 motif of Rab GTPases impairs effector interactions and LRRK2-mediated phosphorylation at Threonine72.Binas, O. ; Tants, J.N. ; Peter, S.A. ; Janowski, R. ; Davydova, E.-O. ; Braun, J. ; Niessing, D. ; Schwalbe, H. ; Weigand, J.E. ; Schlundt, A.
Structural basis for the recognition of transiently structured AU-rich elements by Roquin.Janowski, R. ; Niessing, D.
The large family of PC4-like domains - similar folds and functions throughout all kingdoms of life.Encarnação, J.C. ; Napolitano, V. ; Opassi, G. ; Danielson, U.H. ; Dubin, G. ; Popowicz, G.M. ; Munier-Lehmann, H. ; Buijs, J. ; Andersson, K. ; Björkelund, H.
A real-time cell-binding assay reveals dynamic features of STxB-Gb3 cointernalization and STxB-mediated cargo delivery into cancer cells.Denis, M. ; Softley, C. ; Giuntini, S. ; Gentili, M. ; Ravera, E. ; Parigi, G. ; Fragai, M. ; Popowicz, G.M. ; Sattler, M. ; Luchinat, C. ; Cerofolini, L. ; Nativi, C.
The photocatalyzed thiol-ene reaction: A new tag to yield fast, selective and reversible paramagnetic tagging of proteins.Delhommel, F. ; Gabel, F. ; Sattler, M.
Current approaches for integrating solution NMR spectroscopy and small-angle scattering to study the structure and dynamics of biomolecular complexes.de los Reyes Jimenez, M. ; Lechner, A. ; Alessandrini, F. ; Bohnacker, S. ; Schindela, S. ; Trompette, A. ; Haimerl, P. ; Thomas, D. ; Henkel, F. ; Mourao, A. ; Geerlof, A. ; da Costa, C.P. ; Chaker, A. ; Brüne, B. ; Nüsing, R. ; Jakobsson, P.J. ; Nockher, W.A. ; Feige, M.J. ; Haslbeck, M. ; Ohnmacht, C. ; Marsland, B.J. ; Voehringer, D. ; Harris, N.L. ; Schmidt-Weber, C.B. ; Esser-von Bieren, J.
An anti-inflammatory eicosanoid switch mediates the suppression of type-2 inflammation by helminth larval products.Mader, S.L. ; Lopez, A. ; Lawatscheck, J. ; Luo, Q. ; Rutz, D.A. ; Gamiz-Hernandez, A.P. ; Sattler, M. ; Buchner, J. ; Kaila, V.R.I.
Conformational dynamics modulate the catalytic activity of the molecular chaperone Hsp90.Dawidowski, M. ; Król, M. ; Szulczyk, B. ; Chodkowski, A. ; Podsadni, P. ; Konopelski, P. ; Ufnal, M. ; Szuberski, P. ; Wróbel, M.Z. ; Zhang, Y. ; El Harchi, A. ; Hancox, J.C. ; Jarkovska, D. ; Mistrova, E. ; Sviglerova, J. ; Štengl, M. ; Popowicz, G.M. ; Turło, J.
Structure-activity relationship and cardiac safety of 2-aryl-2-(pyridin-2-yl) acetamides as a new class of broad-spectrum anticonvulsants derived from Disopyramide.Ratkova, E.L. ; Dawidowski, M. ; Napolitano, V. ; Dubin, G. ; Fino, R. ; Ostertag, M.S. ; Sattler, M. ; Popowicz, G.M. ; Tetko, I.V.
Water envelope has a critical impact on the design of protein-protein interaction inhibitors.Muratov, E.N. ; Bajorath, J. ; Sheridan, R.P. ; Tetko, I.V. ; Filimonov, D. ; Poroikov, V. ; Oprea, T.I. ; Baskin, I.I. ; Varnek, A. ; Roitberg, A. ; Isayev, O. ; Curtalolo, S. ; Fourches, D. ; Cohen, Y. ; Aspuru-Guzik, A. ; Winkler, D.A. ; Agrafiotis, D. ; Cherkasov, A. ; Tropsha, A.
QSAR without borders.Van Deursen, R. ; Ertl, P. ; Tetko, I.V. ; Godin, G.
GEN: Highly efficient SMILES explorer using autodidactic generative examination networks.de Angelis, M. ; Schriever, S.C. ; Kyriakou, E. ; Sattler, M. ; Messias, A.C. ; Schramm, K.-W. ; Pfluger, P.T.
Detection and quantification of the anti-obesity drug celastrol in murine liver and brain.Grob, P. ; Huber, M. ; Walla, B. ; Hermann, J. ; Janowski, R. ; Niessing, D. ; Hekmat, D. ; Weuster-Botz, D.
Crystal contact engineering enables efficient capture and purification of an oxidoreductase by technical crystallization.Barthelmes, K. ; Ramcke, E. ; Kang, H.-S. ; Sattler, M. ; Itzen, A.
Conformational control of small GTPases by AMPylation.Trush, M.M. ; Kovalishyn, V. ; Hodyna, D. ; Golovchenko, O.V. ; Chumachenko, S. ; Tetko, I.V. ; Brovarets, V.S. ; Metelytsia, L.
In silico and in vitro studies of a number PILs as new antibacterials against MDR clinical isolate Acinetobacter baumannii.Karpov, P. ; Godin, G. ; Tetko, I.V.
Transformer-CNN: Swiss knife for QSAR modeling and interpretation.Su, W. ; Tan, H. ; Janowski, R. ; Zhang, W. ; Wang, P. ; Zhang, J. ; Zhai, H. ; Li, J. ; Niessing, D. ; Sattler, M. ; Zou, P.
Ferritin-displayed GLP-1 with improved pharmacological activities and pharmacokinetics.Fino, R. ; Byrne, R. ; Softley, C. ; Sattler, M. ; Schneider, G. ; Popowicz, G.M.
Introducing the CSP analyzer: A novel machine learning-based application for automated analysis of two-dimensional NMR spectra in NMR fragment-based screening.Göttlicher, M. ; Sattler, M. ; Brönstrup, M.
New frontiers in drug discovery: Academia meets industry at the International Helmholtz Drug Discovery Conference (HDDC).Softley, C. ; Zak, K.M. ; Bostock, M.J. ; Fino, R. ; Zhou, R.X. ; Kolonko, M. ; Mejdi-Nitiu, R. ; Meyer, H. ; Sattler, M. ; Popowicz, G.M.
Structure and molecular recognition mechanism of IMP-13 metallo-β-lactamase.Kang, H.-S. ; Sanchez-Rico, C. ; Ebersberger, S. ; Sutandy, F.X.R. ; Busch, A. ; Welte, T. ; Stehle, R. ; Hipp, C. ; Schulz, L. ; Buchbender, A. ; Zarnack, K. ; König, J. ; Sattler, M.
An autoinhibitory intramolecular interaction proof-reads RNA recognition by the essential splicing factor U2AF2.Kleinstreuer, N.C. ; Tong, W. ; Tetko, I.V.
Computational toxicology.Tetko, I.V. ; Tropsha, A.
Joint virtual special issue on computational toxicology.Mansouri, K. ; Kleinstreuer, N. ; Abdelaziz, A.M. ; Alberga, D. ; Alves, V.M. ; Andersson, P.L. ; Andrade, C.H. ; Bai, F. ; Balabiu, I. ; Ballabio, D. ; Benfenati, E. ; Bhhatarai, B. ; Boyer, S. ; Chen, J. ; Consonni, V. ; Farag, S. ; Fourches, D. ; Garcia-Sosa, A.T. ; Grulke, C.M. ; Hong, H. ; Horvath, D. ; Hu, X. ; Huang, R. ; Jeliazkova, N. ; Li, J. ; Li, X. ; Liu, H. ; Manganelli, S. ; Mangiatordi, G.F. ; Maran, U. ; Marcou, G. ; Martin, T. ; Muratov, E. ; Nguyen, D.T. ; Nicolotti, O. ; Nikolov, N.G. ; Norinder, U. ; Papa, E. ; Petitjean, M. ; Piir, G. ; Pogodin, P. ; Poroikov, V. ; Qiao, X. ; Richard, A.M. ; Roncaglioni, A. ; Ruiz, P. ; Rupakheti, C. ; Sakkiah, S. ; Sangion, A. ; Schramm, K.-W. ; Selvaraj, C. ; Shah, I. ; Sild, S. ; Sun, L. ; Taboureau, O. ; Tang, Y. ; Tetko, I.V. ; Todeschini, R. ; Tong, W. ; Trisciuzzi, D. ; Tropsha, A. ; van den Driessche, G. ; Varnek, A. ; Wang, Z. ; Wedebye, E.B. ; Williams, A.J. ; Xie, H. ; Zakharo, V. ; Zheng, Z. ; Judson, R.S.
CoMPARA: Collaborative modeling project for androgen receptor activity.Häusler, E. ; Fredriksson, K. ; Goba, I. ; Peters, C. ; Raltchev, K. ; Sperl, L.E. ; Steiner, A. ; Weinkauf, S. ; Hagn, F.
Quantifying the insertion of membrane proteins into lipid bilayer nanodiscs using a fusion protein strategy.Niu, Z. ; Prade, E. ; Malideli, E. ; Hille, K. ; Jussupow, A. ; Mideksa, Y.G. ; Yan, L.M. ; Qian, C. ; Fleisch, M. ; Messias, A.C. ; Sarkar, R. ; Sattler, M. ; Lamb, D.C. ; Feige, M.J. ; Camilloni, C. ; Kapurniotu, A. ; Reif, B.
Structural insight into IAPP-derived amyloid inhibitors and their mechanism of action.Dawidowski, M. ; Kalel, V.C. ; Napolitano, V. ; Fino, R. ; Schorpp, K.K. ; Emmanouilidis, L. ; Lenhart, D. ; Ostertag, M.S. ; Kaiser, M. ; Kolonko, M. ; Tippler, B. ; Schliebs, W. ; Dubin, G. ; Mäser, P. ; Tetko, I.V. ; Hadian, K. ; Plettenburg, O. ; Erdmann, R. ; Sattler, M. ; Popowicz, G.M.
Structure-activity relationship in pyrazolo[4,3-c]pyridines, first inhibitors of PEX14-PEX5 Protein-Protein Interaction (PPI) with trypanocidal activity.Solbak, S.M. ; Zang, J. ; Narayanan, D. ; Høj, L.J. ; Bucciarelli, S. ; Softley, C. ; Meier, S. ; Langkilde, A.E. ; Gotfredsen, C.H. ; Sattler, M. ; Bach, A.
Developing inhibitors of the p47phox-p22phox protein-protein interaction by fragment-based drug discovery.Abramenko, N. ; Kustov, L. ; Metelytsia, L. ; Kovalishyn, V. ; Tetko, I.V. ; Peijnenburg, W.
A review of recent advances towards the development of QSAR models for toxicity assessment of ionic liquids.Xia, Z. ; Karpov, P. ; Popowicz, G.M. ; Tetko, I.V.
Focused library generator: Case of Mdmx inhibitors.Göbl, C. ; Morris, V.K. ; van Dam, L. ; Visscher, M. ; Polderman, P.E. ; Hartlmüller, C. ; de Ruiter, H. ; Hora, M. ; Liesinger, L. ; Birner-Gruenberger, R. ; Vos, H.R. ; Reif, B. ; Madl, T. ; Dansen, T.B.
Cysteine oxidation triggers amyloid fibril formation of the tumor suppressor p16(INK4A).