| 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 | 1543 | 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 | 1244 | 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 | 653 | 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 | 645 | 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 | 576 | 2013 |
| Guidelines for the analysis of free energy calculations PV Klimovich, MR Shirts, DL Mobley Journal of computer-aided molecular design 29, 397-411, 2015 | 537 | 2015 |
| FreeSolv: a database of experimental and calculated hydration free energies, with input files DL Mobley, JP Guthrie Journal of computer-aided molecular design 28, 711-720, 2014 | 502 | 2014 |
| 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 | 394 | 2009 |
| Predicting binding free energies: frontiers and benchmarks DL Mobley, MK Gilson Annual review of biophysics 46 (1), 531-558, 2017 | 389 | 2017 |
| 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 | 357 | 2007 |
| Nonlinear scaling schemes for Lennard-Jones interactions in free energy calculations T Steinbrecher, DL Mobley, DA Case The Journal of chemical physics 127 (21), 2007 | 354 | 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), 2006 | 339 | 2006 |
| 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 | 336 | 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 | 322* | 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 | 319 | 2007 |
| Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset MR Shirts, C Klein, JM Swails, J Yin, MK Gilson, DL Mobley, DA Case, ... Journal of computer-aided molecular design 31, 147-161, 2017 | 301 | 2017 |
| 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 | 296 | 2007 |
| Alchemical free energy calculations: ready for prime time? MR Shirts, DL Mobley, JD Chodera Annual reports in computational chemistry 3, 41-59, 2007 | 267 | 2007 |
| 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 | 259 | 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 | 252 | 2020 |
John D. ChoderaMemorial Sloan-Kettering Cancer CenterVerified email at mskcc.org