Gregory A. Ross
Gregory A. Ross
Senior scientist, Schrödinger Inc.
Verified email at schrodinger.com
TitleCited byYear
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
1192012
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
532015
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
282013
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
142017
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
132018
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
112017
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
102018
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
102018
ProtoMS
M Bodnarchuk, R Bradshaw, C Cave-Ayland, S Genheden, ...
University of Southampton, Southampton, UK, 2017
52017
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
22018
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
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), 18, 2016
2016
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
Improving rapid affinity calculations for drug-protein interactions
GA Ross
University of Oxford, 2013
2013
Water: The Most Important Molecule in Drug Discovery
G Ross
Logo: Artem Lapitski, 9, 2011
2011
Supplementary Information for Replica exchange and standard state binding free energies with grand canonical Monte Carlo
GA Ross, HEB Macdonald, C Cave-Ayland, AIC Martinez, JW Essex
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Articles 1–17