| OPLS4: Improving force field accuracy on challenging regimes of chemical space C Lu, C Wu, D Ghoreishi, W Chen, L Wang, W Damm, GA Ross, ... Journal of chemical theory and computation 17 (7), 4291-4300, 2021 | 692 | 2021 |
| Rapid and accurate prediction and scoring of water molecules in protein binding sites GA Ross, GM Morris, PC Biggin PloS one 7 (3), e32036, 2012 | 204 | 2012 |
| Water sites, networks, and free energies with grand canonical Monte Carlo GA Ross, MS Bodnarchuk, JW Essex Journal of the American Chemical Society 137 (47), 14930-14943, 2015 | 120 | 2015 |
| 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 | 78 | 2018 |
| 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 | 74 | 2018 |
| Large-scale analysis of water stability in bromodomain binding pockets with grand canonical Monte Carlo M Aldeghi, GA Ross, MJ Bodkin, JW Essex, S Knapp, PC Biggin Communications chemistry 1 (1), 19, 2018 | 64 | 2018 |
| Enhancing water sampling in free energy calculations with grand canonical Monte Carlo GA Ross, E Russell, Y Deng, C Lu, ED Harder, R Abel, L Wang Journal of Chemical Theory and Computation 16 (10), 6061-6076, 2020 | 59 | 2020 |
| One size does not fit all: the limits of structure-based models in drug discovery GA Ross, GM Morris, PC Biggin Journal of chemical theory and computation 9 (9), 4266-4274, 2013 | 59 | 2013 |
| Waterdock 2.0: Water placement prediction for Holo-structures with a pymol plugin A Sridhar, GA Ross, PC Biggin PloS one 12 (2), e0172743, 2017 | 50 | 2017 |
| Replica-exchange and standard state binding free energies with Grand Canonical Monte Carlo GA Ross, HE Bruce Macdonald, C Cave-Ayland, AI Cabedo Martinez, ... Journal of Chemical Theory and Computation 13 (12), 6373-6381, 2017 | 44 | 2017 |
| Ligand binding free energies with adaptive water networks: two-dimensional grand canonical alchemical perturbations HE Bruce Macdonald, C Cave-Ayland, GA Ross, JW Essex Journal of Chemical Theory and Computation 14 (12), 6586-6597, 2018 | 37 | 2018 |
| The maximal and current accuracy of rigorous protein-ligand binding free energy calculations GA Ross, C Lu, G Scarabelli, SK Albanese, E Houang, R Abel, ED Harder, ... Communications Chemistry 6 (1), 222, 2023 | 13 | 2023 |
| choderalab/openmmtools: 0.14. 0: exact treatment of alchemical PME electrostatics, water cluster test system, optimizations. http s J Chodera, A Rizzi, L Naden, K Beauchamp, P Grinaway, J Fass, ... doi. org/10.5281/zenod o 11611, 49, 2018 | 7 | 2018 |
| ProtoMS M Bodnarchuk, R Bradshaw, C Cave-Ayland, S Genheden, ... University of Southampton, Southampton, UK, 2017 | 5 | 2017 |
| 11th German Conference on Chemoinformatics (GCC 2015) U Fechner, C de Graaf, AE Torda, S Güssregen, A Evers, H Matter, ... Journal of cheminformatics 8 (1), 1-27, 2016 | 2 | 2016 |
| Advancing drug discovery with accurate and reliable protein-ligand binding free energy calculations L Wang, W Chen, G Ross, D Cui, E Harder, R Abel Biophysical Journal 122 (3), 325a-326a, 2023 | | 2023 |
| Role of water in protein-ligand binding: Water locations, network binding free energies, and structure-activity relationships by grand canonical Monte Carlo J Essex, HB Macdonald, C Cave-Ayland, G Ross, M Samways, R Taylor ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 258, 2019 | | 2019 |
| Atomistic modeling of protein-ligand binding: Successes, limitations, and opportunities R Abel, L Wang, E Harder, S Bhat, K Konze, K Leswing, P Bos, ... ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 257, 2019 | | 2019 |
| Incorporating changes in protein-ligand hydration in free energy calculations J Essex, G Ross ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 251, 2016 | | 2016 |
| Old dog, new tricks: Free energy calculations with grand canonical Monte Carlo GA Ross, MS Bodnarchuk, JW Essex ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 250, 2015 | | 2015 |
Robert AbelSchrödinger Inc.Verified email at schrodinger.com
