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7 results in Authors: Jonathan Essex

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

580

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Theoretical and Computational Chemistry

Working Paper

Accelerating Fragment Based Drug Discovery using Grand Canonical Nonequilibrium Candidate Monte Carlo

William Poole, Marley Samways, Davide Branduardi, Richard Taylor, Marcel Verdonk, Jonathan Essex

Version 1 posted 30 September 2024

291

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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

305

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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

125

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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

435

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Citations

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

236

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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

1,189

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7 results in Jonathan Essex in Authors: Jonathan Essex

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

Accelerating Fragment Based Drug Discovery using Grand Canonical 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

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

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

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

7 results in Authors: Jonathan Essex