Search

Categories

Physical Chemistry

(1)

Theoretical and Computational Chemistry

(5)

Content Types

Working Paper

(5)

Published Date

Over 3 years

(3)

Last 3 years

(2)

Keywords

nonequilibrium candidate Monte Carlo

Authors

5 results in Keywords: nonequilibrium candidate Monte Carlo

Theoretical and Computational Chemistry

Binding Modes of Ligands Using Enhanced Sampling (BLUES): Rapid Decorrelation of Ligand Binding Modes Using Nonequilibrium Candidate Monte Carlo

Samuel Gill, Nathan M. Lim, Patrick Grinaway, Ariën S. Rustenburg, Josh Fass, Gregory Ross, John D. Chodera, David Mobley

Version 5 posted 23 February 2018

3,501

Downloads

Theoretical and Computational Chemistry

Enhancing Water Sampling of Buried Binding Sites Using Nonequilibrium Candidate Monte Carlo

Teresa Danielle Bergazin, Ido Ben-Shalom, Nathan M. Lim, Samuel C. Gill, Michael K. Gilson, David Mobley

Version 1 posted 25 June 2020

607

Downloads

Physical Chemistry

Reversibly Sampling Conformations and Binding Modes Using Molecular Darting

Samuel C. Gill, David Mobley

Version 2 posted 28 October 2020

486

Downloads

Theoretical and Computational Chemistry

Enhanced Grand Canonical Sampling of Occluded Water Sites Using Nonequilibrium Candidate Monte Carlo

Oliver Melling, Marley Samways, Yunhui Ge, David Mobley, Jonathan Essex

Version 1 posted 30 May 2022

435

Downloads

3

Citations

Theoretical and Computational Chemistry

Enhancing Sampling of Water Rehydration upon Ligand Binding using Variants of Grand Canonical Monte Carlo

Yunhui Ge, Oliver Melling, Weiming Dong, Jonathan Essex, David Mobley

Version 1 posted 08 August 2022

236

Downloads