| Kinetics for Drug Discovery: an industry-driven effort to target drug residence time DA Schuetz, WEA de Witte, YC Wong, B Knasmueller, L Richter, DB Kokh, ... Drug discovery today 22 (6), 896-911, 2017 | 210 | 2017 |
| Rapid and accurate prediction of binding free energies for saquinavir-bound HIV-1 proteases I Stoica, SK Sadiq, PV Coveney Journal of the American Chemical Society 130 (8), 2639-2648, 2008 | 185 | 2008 |
| New approaches for computing ligand–receptor binding kinetics NJ Bruce, GK Ganotra, DB Kokh, SK Sadiq, RC Wade Current opinion in structural biology 49, 1-10, 2018 | 146 | 2018 |
| Accurate ensemble molecular dynamics binding free energy ranking of multidrug-resistant HIV-1 proteases SK Sadiq, DW Wright, OA Kenway, PV Coveney Journal of chemical information and modeling 50 (5), 890-905, 2010 | 121 | 2010 |
| Kinetic characterization of the critical step in HIV-1 protease maturation SK Sadiq, F Noé, G De Fabritiis Proceedings of the National Academy of Sciences 109 (50), 20449-20454, 2012 | 117 | 2012 |
| Automated molecular simulation based binding affinity calculator for ligand-bound HIV-1 proteases SK Sadiq, D Wright, SJ Watson, SJ Zasada, I Stoica, PV Coveney Journal of chemical information and modeling 48 (9), 1909-1919, 2008 | 86 | 2008 |
| AlphaDesign: A de novo protein design framework based on AlphaFold M Jendrusch, JO Korbel, SK Sadiq Biorxiv, 2021.10. 11.463937, 2021 | 84 | 2021 |
| Gag-Pol processing during HIV-1 virion maturation: a systems biology approach B Könnyű, SK Sadiq, T Turanyi, R Hírmondó, B Müller, HG Kräusslich, ... PLoS computational biology 9 (6), e1003103, 2013 | 78 | 2013 |
| Explicit solvent dynamics and energetics of HIV‐1 protease flap opening and closing SK Sadiq, G De Fabritiis Proteins: Structure, Function, and Bioinformatics 78 (14), 2873-2885, 2010 | 75 | 2010 |
| Optimized potential of mean force calculations for standard binding free energies I Buch, SK Sadiq, G De Fabritiis Journal of Chemical Theory and Computation 7 (6), 1765-1772, 2011 | 55 | 2011 |
| Computing the role of near attack conformations in an enzyme-catalyzed nucleophilic bimolecular reaction SK Sadiq, PV Coveney Journal of chemical theory and computation 11 (1), 316-324, 2015 | 53 | 2015 |
| Patient-specific simulation as a basis for clinical decision-making SK Sadiq, MD Mazzeo, SJ Zasada, S Manos, I Stoica, CV Gale, ... Philosophical Transactions of the Royal Society A: Mathematical, Physical …, 2008 | 51 | 2008 |
| Inter-subunit interactions drive divergent dynamics in mammalian and Plasmodium actin filaments RG Douglas, P Nandekar, JE Aktories, H Kumar, R Weber, JM Sattler, ... PLoS biology 16 (7), e2005345, 2018 | 47 | 2018 |
| Molecular modeling and simulation of membrane lipid-mediated effects on GPCRs SK Sadiq, R Guixa-Gonzalez, E Dainese, M Pastor, G De Fabritiis, ... Current Medicinal Chemistry 20 (1), 22-38, 2013 | 37 | 2013 |
| Insights into a mutation-assisted lateral drug escape mechanism from the HIV-1 protease active site SK Sadiq, S Wan, PV Coveney Biochemistry 46 (51), 14865-14877, 2007 | 31 | 2007 |
| Thumbs down for HIV: domain level rearrangements do occur in the NNRTI-bound HIV-1 reverse transcriptase DW Wright, SK Sadiq, G De Fabritiis, PV Coveney Journal of the American Chemical Society 134 (31), 12885-12888, 2012 | 29 | 2012 |
| Real science at the petascale RS Saksena, B Boghosian, L Fazendeiro, OA Kenway, S Manos, ... Philosophical Transactions of the Royal Society A: Mathematical, Physical …, 2009 | 22 | 2009 |
| The myxobacterial metabolite soraphen A inhibits HIV-1 by reducing virus production and altering virion composition E Fleta-Soriano, K Smutná, JP Martinez, C Lorca Oró, SK Sadiq, ... Antimicrobial Agents and Chemotherapy 61 (8), 10.1128/aac. 00739-17, 2017 | 11 | 2017 |
| 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 43 (1), e202300262, 2024 | 10 | 2024 |
| Rapid conformational fluctuations of disordered HIV-1 fusion peptide in solution T Venken, A Voet, M De Maeyer, G De Fabritiis, SK Sadiq Journal of chemical theory and computation 9 (7), 2870-2874, 2013 | 10 | 2013 |
PV CoveneyUCLVerified email at ucl.ac.uk
