Publications
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. ; Höfig, 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. ; Höfig, 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.