| Biomolecular simulations under realistic macroscopic salt conditions GA Ross, AS Rustenburg, PB Grinaway, J Fass, JD Chodera The Journal of Physical Chemistry B 122 (21), 5466-5486, 2018 | 85 | 2018 |
| Towards chemical accuracy for alchemical free energy calculations with hybrid physics-based machine learning/molecular mechanics potentials DA Rufa, HEB Macdonald, J Fass, M Wieder, PB Grinaway, AE Roitberg, ... BioRxiv, 2020 | 80 | 2020 |
| Binding Modes of Ligands Using Enhanced Sampling (BLUES): Rapid Decorrelation of Ligand Binding Modes via Nonequilibrium Candidate Monte Carlo SC Gill, NM Lim, PB Grinaway, AS Rustenburg, J Fass, GA Ross, ... The Journal of Physical Chemistry B 122 (21), 5579-5598, 2018 | 76 | 2018 |
| Toward learned chemical perception of force field typing rules C Zanette, CC Bannan, CI Bayly, J Fass, MK Gilson, MR Shirts, ... Journal of chemical theory and computation 15 (1), 402-423, 2018 | 54 | 2018 |
| Quantifying configuration-sampling error in Langevin simulations of complex molecular systems J Fass, DA Sivak, GE Crooks, KA Beauchamp, B Leimkuhler, JD Chodera Entropy 20 (5), 318, 2018 | 45 | 2018 |
| Fitting quantum machine learning potentials to experimental free energy data: Predicting tautomer ratios in solution M Wieder, J Fass, JD Chodera bioRxiv, 2020 | 34 | 2020 |
| Capturing non-local through-bond effects when fragmenting molecules for quantum chemical torsion scans CD Stern, CI Bayly, DGA Smith, J Fass, LP Wang, DL Mobley, ... bioRxiv, 2020 | 20 | 2020 |
| End-to-End Differentiable Molecular Mechanics Force Field Construction Y Wang, J Fass, JD Chodera arXiv preprint arXiv:2010.01196, 2020 | 17 | 2020 |
| Graph Nets for Partial Charge Prediction Y Wang, J Fass, CD Stern, K Luo, J Chodera arXiv preprint arXiv:1909.07903, 2019 | 17 | 2019 |
| Bayesian inference-driven model parameterization and model selection for 2CLJQ fluid models OC Madin, S Boothroyd, RA Messerly, JD Chodera, J Fass, MR Shirts arXiv preprint arXiv:2105.07863, 2021 | 14 | 2021 |
| Improving force field parameterization with Bayesian inference for chemical perception C Bannan, C Zanette, C Bayly, J Fass, M Gilson, M Shirts, J Chodera, ... ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 254, 2017 | | 2017 |
| Toward more accurate force fields through direct chemical perception D Mobley, C Bannan, C Zanette, C Bayly, J Chodera, M Shirts, J Fass, ... ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 253, 2017 | | 2017 |
| Can we Automatically Detect Biologically Relevant Order Parameters in Molecular Simulation? Comparing Long Timescale Simulations of Multiple Kinases SM Hanson, JH Fass, JD Chodera Biophysical Journal 112 (3), 32a, 2017 | | 2017 |
| Histone Lysine Methyltransferases–conformational dynamics and selective inhibitor design RP Wiewiora, J Fass, K Beauchamp, M Luo, JD Chodera F1000Research 5, 2016 | | 2016 |
| Dissecting the Contribution of Kinase Conformational Reorganization Energies to Inhibitor Selectivity SM Hanson, L Rodriguez, JM Behr, A Rizzi, DL Parton, KA Beauchamp, ... Biophysical Journal 110 (3), 545a, 2016 | | 2016 |
John D. ChoderaMemorial Sloan-Kettering Cancer CenterVerified email at mskcc.org