Search

6 results in Authors: Jonathan Essex

Theoretical and Computational Chemistry

Working Paper

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

415

Downloads

Citations

Theoretical and Computational Chemistry

Working Paper

Benchmarking RNA all-atom force fields using hairpin motifs

Dimitris Stamatis, Chandra Verma, Jonathan Essex

Version 1 posted 08 November 2023

221

Downloads

Theoretical and Computational Chemistry

Working Paper

Dyad orientation-dependent regulation of SARS-CoV 2 protease: towards informed structure-based drug discovery

Khaled Abdel-Maksoud, Mohamed Ali al-Badri, Christian Lorenz, Jonathan Essex

Version 1 posted 16 November 2022

109

Downloads

Biological and Medicinal Chemistry

Working Paper

The Role of Electrostatics in Enzymes: Do Biomolecular Force Fields Reflect Protein Electric Fields?

Richard T Bradshaw, Jacek Dziedzic, Chris-Kriton Skylaris, Jonathan W. Essex

Version 1 posted 25 February 2020

542

Downloads

Theoretical and Computational Chemistry

Working Paper

Allosteric Regulation of SARS-CoV-2 Protease: Towards Informed Structure-Based Drug Discovery

Khaled Abdel-Maksoud, Mohamed Ali al-Badri, Christian Lorenz, Jonathan W. Essex

Version 2 posted 21 September 2020

1,138

Downloads

Theoretical and Computational Chemistry

Working Paper

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

224

Downloads

Search

Refine Search

6 results in Jonathan Essex in Authors: Jonathan Essex

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

Benchmarking RNA all-atom force fields using hairpin motifs

Dyad orientation-dependent regulation of SARS-CoV 2 protease: towards informed structure-based drug discovery

The Role of Electrostatics in Enzymes: Do Biomolecular Force Fields Reflect Protein Electric Fields?

Allosteric Regulation of SARS-CoV-2 Protease: Towards Informed Structure-Based Drug Discovery

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

6 results in Authors: Jonathan Essex