| Current status of the AMOEBA polarizable force field JW Ponder, C Wu, P Ren, VS Pande, JD Chodera, MJ Schnieders, ... The journal of physical chemistry B 114 (8), 2549-2564, 2010 | 1089 | 2010 |
| Accurate and reliable prediction of relative ligand binding potency in prospective drug discovery by way of a modern free-energy calculation protocol and force field L Wang, Y Wu, Y Deng, B Kim, L Pierce, G Krilov, D Lupyan, S Robinson, ... Journal of the American Chemical Society 137 (7), 2695-2703, 2015 | 698 | 2015 |
| Binding of Small-Molecule Ligands to Proteins: "What you see" is not always "what you get" DL Mobley, KA Dill Structure 17 (4), 489-498, 2009 | 528 | 2009 |
| Alchemical free energy methods for drug discovery: progress and challenges JD Chodera, DL Mobley, MR Shirts, RW Dixon, K Branson, VS Pande Current opinion in structural biology 21 (2), 150-160, 2011 | 474 | 2011 |
| Entropy-enthalpy compensation: role and ramifications in biomolecular ligand recognition and design JD Chodera, DL Mobley Annual Reviews in Biophysics 42 (1), 121-142, 2013 | 401 | 2013 |
| Small molecule hydration free energies in explicit solvent: an extensive test of fixed-charge atomistic simulations DL Mobley, CI Bayly, MD Cooper, MR Shirts, KA Dill Journal of chemical theory and computation 5 (2), 350-358, 2009 | 346 | 2009 |
| Guidelines for the analysis of free energy calculations PV Klimovich, MR Shirts, DL Mobley Journal of computer-aided molecular design 29 (5), 397-411, 2015 | 331 | 2015 |
| Nonlinear scaling schemes for Lennard-Jones interactions in free energy calculations T Steinbrecher, DL Mobley, DA Case The Journal of chemical physics 127 (21), 214108, 2007 | 301 | 2007 |
| Predicting absolute ligand binding free energies to a simple model site DL Mobley, AP Graves, JD Chodera, AC McReynolds, BK Shoichet, ... Journal of molecular biology 371 (4), 1118-1134, 2007 | 292 | 2007 |
| Predicting small-molecule solvation free energies: an informal blind test for computational chemistry A Nicholls, DL Mobley, JP Guthrie, JD Chodera, CI Bayly, MD Cooper, ... Journal of medicinal chemistry 51 (4), 769-779, 2008 | 291 | 2008 |
| Erratum: Comparison of charge models for fixed-charge force fields: small molecule hydration free energies in explicit solvent DL Mobley, E Dumont, JD Chodera, KA Dill The Journal of Physical Chemistry B 115 (5), 1329-1332, 2010 | 285* | 2010 |
| Comparison of charge models for fixed-charge force fields: small-molecule hydration free energies in explicit solvent DL Mobley, É Dumont, JD Chodera, KA Dill The Journal of Physical Chemistry B 111 (9), 2242-2254, 2007 | 282 | 2007 |
| On the use of orientational restraints and symmetry corrections in alchemical free energy calculations DL Mobley, JD Chodera, KA Dill The Journal of chemical physics 125 (8), 084902, 2006 | 271 | 2006 |
| A mathematical model of glioblastoma tumor spheroid invasion in a three-dimensional in vitro experiment AM Stein, T Demuth, D Mobley, M Berens, LM Sander Biophysical journal 92 (1), 356-365, 2007 | 252 | 2007 |
| Alchemical free energy calculations: ready for prime time? MR Shirts, DL Mobley, JD Chodera Annual reports in computational chemistry 3, 41-59, 2007 | 227 | 2007 |
| Predicting binding free energies: frontiers and benchmarks DL Mobley, MK Gilson Annual review of biophysics 46, 531-558, 2017 | 220 | 2017 |
| FreeSolv: a database of experimental and calculated hydration free energies, with input files DL Mobley, JP Guthrie Journal of computer-aided molecular design 28 (7), 711-720, 2014 | 214 | 2014 |
| Quantifying correlations between allosteric sites in thermodynamic ensembles CL McClendon, G Friedland, DL Mobley, H Amirkhani, MP Jacobson Journal of chemical theory and computation 5 (9), 2486-2502, 2009 | 204 | 2009 |
| Accurate and efficient corrections for missing dispersion interactions in molecular simulations MR Shirts, DL Mobley, JD Chodera, VS Pande The journal of physical chemistry B 111 (45), 13052-13063, 2007 | 194 | 2007 |
| Triazole–dithiocarbamate based selective lysine specific demethylase 1 (LSD1) inactivators inhibit gastric cancer cell growth, invasion, and migration YC Zheng, YC Duan, JL Ma, RM Xu, X Zi, WL Lv, MM Wang, XW Ye, ... Journal of medicinal chemistry 56 (21), 8543-8560, 2013 | 191 | 2013 |
John D. ChoderaMemorial Sloan-Kettering Cancer CenterVerified email at mskcc.org
