| Targeting the von Hippel–Lindau E3 ubiquitin ligase using small molecules to disrupt the VHL/HIF-1α interaction DL Buckley, I Van Molle, PC Gareiss, HS Tae, J Michel, DJ Noblin, ... Journal of the American Chemical Society 134 (10), 4465-4468, 2012 | 556 | 2012 |
| Prediction of protein–ligand binding affinity by free energy simulations: assumptions, pitfalls and expectations J Michel, JW Essex Journal of computer-aided molecular design 24, 639-658, 2010 | 294 | 2010 |
| Energetics of displacing water molecules from protein binding sites: consequences for ligand optimization J Michel, J Tirado-Rives, WL Jorgensen Journal of the American Chemical Society 131 (42), 15403-15411, 2009 | 286 | 2009 |
| Prediction of the water content in protein binding sites J Michel, J Tirado-Rives, WL Jorgensen The journal of physical chemistry B 113 (40), 13337-13346, 2009 | 238 | 2009 |
| Best practices for alchemical free energy calculations [article v1. 0] ASJS Mey, BK Allen, HEB Macdonald, JD Chodera, DF Hahn, M Kuhn, ... Living journal of computational molecular science 2 (1), 2020 | 216 | 2020 |
| A remote arene-binding site on prostate specific membrane antigen revealed by antibody-recruiting small molecules AX Zhang, RP Murelli, C Barinka, J Michel, A Cocleaza, WL Jorgensen, ... Journal of the American Chemical Society 132 (36), 12711-12716, 2010 | 211 | 2010 |
| Luminescent, enantiopure, phenylatopyridine iridium-based coordination capsules O Chepelin, J Ujma, X Wu, AMZ Slawin, MB Pitak, SJ Coles, J Michel, ... Journal of the American Chemical Society 134 (47), 19334-19337, 2012 | 206 | 2012 |
| Compounds and methods for the enhanced degradation of targeted proteins and other polypeptides by an E3 ubiquitin ligase CM Crews, D Buckley, A Ciulli, W Jorgensen, PC Gareiss, I Van Molle, ... US Patent 10,730,862, 2020 | 173 | 2020 |
| Assessment of binding affinity via alchemical free-energy calculations M Kuhn, S Firth-Clark, P Tosco, ASJS Mey, M Mackey, J Michel Journal of Chemical Information and Modeling 60 (6), 3120-3130, 2020 | 158 | 2020 |
| Biomolecular simulations: From dynamics and mechanisms to computational assays of biological activity DJ Huggins, PC Biggin, MA Dämgen, JW Essex, SA Harris, ... Wiley Interdisciplinary Reviews: Computational Molecular Science 9 (3), e1393, 2019 | 157 | 2019 |
| Chemical control over immune recognition: a class of antibody-recruiting small molecules that target prostate cancer RP Murelli, AX Zhang, J Michel, WL Jorgensen, DA Spiegel Journal of the American Chemical Society 131 (47), 17090-17092, 2009 | 154 | 2009 |
| Bridged β3-Peptide Inhibitors of p53-hDM2 Complexation: Correlation between Affinity and Cell Permeability AD Bautista, JS Appelbaum, CJ Craig, J Michel, A Schepartz Journal of the American Chemical Society 132 (9), 2904-2906, 2010 | 143 | 2010 |
| Investigating cryptic binding sites by molecular dynamics simulations A Kuzmanic, GR Bowman, J Juarez-Jimenez, J Michel, FL Gervasio Accounts of chemical research 53 (3), 654-661, 2020 | 132 | 2020 |
| FESetup: automating setup for alchemical free energy simulations HH Loeffler, J Michel, C Woods Journal of Chemical Information and Modeling 55 (12), 2485-2490, 2015 | 118 | 2015 |
| Protein-ligand binding affinity predictions by implicit solvent simulations: a tool for lead optimization? J Michel, ML Verdonk, JW Essex Journal of medicinal chemistry 49 (25), 7427-7439, 2006 | 115 | 2006 |
| The SAMPL6 SAMPLing challenge: assessing the reliability and efficiency of binding free energy calculations A Rizzi, T Jensen, DR Slochower, M Aldeghi, V Gapsys, D Ntekoumes, ... Journal of computer-aided molecular design 34 (5), 601-633, 2020 | 114 | 2020 |
| A simple QM/MM approach for capturing polarization effects in protein− ligand binding free energy calculations FR Beierlein, J Michel, JW Essex The Journal of Physical Chemistry B 115 (17), 4911-4926, 2011 | 112 | 2011 |
| Coarse-grain modelling of DMPC and DOPC lipid bilayers M Orsi, J Michel, JW Essex Journal of physics: Condensed matter 22 (15), 155106, 2010 | 104 | 2010 |
| Prediction of partition coefficients by multiscale hybrid atomic-level/coarse-grain simulations J Michel, M Orsi, JW Essex The Journal of Physical Chemistry B 112 (3), 657-660, 2008 | 100 | 2008 |
| Rigorous free energy calculations in structure‐based drug design J Michel, N Foloppe, JW Essex Molecular informatics 29 (8‐9), 570-578, 2010 | 98 | 2010 |
