| Molecular Dynamics Simulations in Drug Discovery and Pharmaceutical Development OMH Salo-Ahen, I Alanko, R Bhadane, AMJJ Bonvin, RV Honorato, ... Processes 9 (1), 71, 2021 | 257 | 2021 |
| Recent progress in molecular simulation methods for drug binding kinetics A Nunes-Alves, DB Kokh, RC Wade Current Opinion in Structural Biology 64, 126-133, 2020 | 66 | 2020 |
| Escape of a Small Molecule from Inside T4 Lysozyme by Multiple Pathways A Nunes-Alves, DM Zuckerman, GM Arantes Biophysical journal 114 (5), 1058-1066, 2018 | 51 | 2018 |
| Structure-kinetic relationship reveals the mechanism of selectivity of FAK inhibitors over PYK2 BT Berger, M Amaral, DB Kokh, A Nunes-Alves, D Musil, T Heinrich, ... Cell Chemical Biology, 2021 | 45 | 2021 |
| The (Re)-Evolution of Quantitative Structure–Activity Relationship (QSAR) Studies Propelled by the Surge of Machine Learning Methods TA Soares, A Nunes-Alves, A Mazzolari, F Ruggiu, GW Wei, K Merz Journal of Chemical Information and Modeling 62 (22), 5317-5320, 2022 | 34 | 2022 |
| Ligand unbinding mechanisms and kinetics for T4 lysozyme mutants from τRAMD simulations A Nunes-Alves, DB Kokh, RC Wade Current Research in Structural Biology 3, 106-111, 2021 | 33 | 2021 |
| Advances in computational methods for ligand binding kinetics F Sohraby, A Nunes-Alves Trends in Biochemical Sciences, 2023 | 21 | 2023 |
| Mechanical unfolding of macromolecules coupled to bond dissociation A Nunes-Alves, GM Arantes Journal of chemical theory and computation 14 (1), 282-290, 2018 | 21 | 2018 |
| Ligand–Receptor Affinities Computed by an Adapted Linear Interaction Model for Continuum Electrostatics and by Protein Conformational Averaging A Nunes-Alves, GM Arantes Journal of chemical information and modeling 54 (8), 2309-2319, 2014 | 21 | 2014 |
| Molecular characterization of AIFM2/FSP1 inhibition by iFSP1-like molecules TN Xavier da Silva, C Schulte, A Nunes-Alves, HM Maric, ... Cell Death & Disease 14 (4), 281, 2023 | 16 | 2023 |
| Line-FRAP, a versatile method to measure diffusion rates in vitro and in vivo D Dey, S Marciano, A Nunes-Alves, V Kiss, RC Wade, G Schreiber Journal of Molecular Biology 433 (9), 166898, 2021 | 15 | 2021 |
| Prediction of the Drug–Target Binding Kinetics for Flexible Proteins by Comparative Binding Energy Analysis A Nunes-Alves, F Ormersbach, RC Wade Journal of Chemical Information and Modeling 61 (7), 3708-3721, 2021 | 14 | 2021 |
| Structural characterization of an Arf dimer interface: Molecular mechanism of Arf‐dependent membrane scission P Diestelkoetter‐Bachert, R Beck, I Reckmann, A Hellwig, A Garcia‐Saez, ... FEBS Letters, 2020 | 10 | 2020 |
| Myotubularin-related protein 7 activates peroxisome proliferator-activated receptor-gamma P Weidner, M Söhn, T Schroeder, L Helm, V Hauber, T Gutting, J Betge, ... Oncogenesis 9 (6), 1-14, 2020 | 8 | 2020 |
| Tobacco nitrosamine N-nitrosonornicotine as inhibitor of neuronal nicotinic acetylcholine receptors A Nunes-Alves, AA Nery, H Ulrich Journal of Molecular Neuroscience 49 (1), 52-61, 2013 | 7 | 2013 |
| Diffusion of small molecule drugs is affected by surface interactions and crowder proteins D Dey, A Nunes-Alves, RC Wade, G Schreiber Iscience 25 (10), 105088, 2022 | 5 | 2022 |
| Impact of the Journal of Chemical Information and Modeling Special Issue on Women in Computational Chemistry A Mazzolari, A Nunes-Alves, HA Wahab, RE Amaro, Z Cournia, ... Journal of Chemical Information and Modeling 60 (7), 3328-3330, 2020 | 4 | 2020 |
| A community effort in SARS‐CoV‐2 drug discovery J Schimunek, P Seidl, K Elez, T Hempel, T Le, F Noé, S Olsson, L Raich, ... Molecular Informatics, 2023 | 3 | 2023 |
| 4-Hydroxynonenal impairs miRNA maturation in heart failure via Dicer post-translational modification LA Kiyuna, DS Candido, LRG Bechara, ICG Jesus, LS Ramalho, B Krum, ... European Heart Journal, ehad662, 2023 | 2 | 2023 |
| AlphaFold2 in Molecular Discovery A Nunes-Alves, K Merz Journal of Chemical Information and Modeling 63 (19), 5947-5949, 2023 | 2 | 2023 |
Rebecca WadeHeidelberg Institute for Theoretical Studies and Heidelberg University在 h-its.org 的电子邮件经过验证
