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List of works by Jonathan Essex

A Monte Carlo Resampling Approach for the Calculation of Hybrid Classical and Quantum Free Energies

scientific article published on 28 December 2016

Conformation and Dynamics of Human Urotensin II and Urotensin Related Peptide in Aqueous Solution.

scientific article published on 5 January 2017

Enhancing Ligand and Protein Sampling Using Sequential Monte Carlo

scientific article published on 19 May 2022

Enhancing Sampling of Water Rehydration on Ligand Binding: A Comparison of Techniques

scientific article published on 11 February 2022

Free-energy calculations in molecular biology

doctoral thesis by Jonathan Wynne Essex

Generation of Quantum Configurational Ensembles Using Approximate Potentials

scientific article published on 14 October 2021

Ligand Binding Free Energies with Adaptive Water Networks: Two-Dimensional Grand Canonical Alchemical Perturbations

scientific article published on 19 November 2018

On the Calculation of Acyl Chain Order Parameters from Lipid Simulations

scientific article published on 6 September 2017

Prediction of the closed conformation and insights into the mechanism of the membrane enzyme LpxR

ProtoCaller: Robust Automation of Binding Free Energy Calculations

scientific article published on 26 March 2020

PyCGTOOL: Automated Generation of Coarse-Grained Molecular Dynamics Models from Atomistic Trajectories

scientific article

Replica-Exchange and Standard State Binding Free Energies with Grand Canonical Monte Carlo

scientific article published in November 2017

Sensitivity of Binding Free Energy Calculations to Initial Protein Crystal Structure

scientific article published on 06 February 2021

Surface reconstruction amendment to the intrinsic sampling method

scientific article published on 01 December 2018

Unexpected finite size effects in interfacial systems: Why bigger is not always better—Increase in uncertainty of surface tension with bulk phase width

scientific article published on 01 June 2018

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