Jonathan W. Essex, PhD

Affiliations: 
School of Chemistry University of Southampton, Southampton, England, United Kingdom 
Website:
http://www.soton.ac.uk/~chemphys/jessex/
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Publications

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Suruzhon M, Bodnarchuk MS, Ciancetta A, et al. (2021) Sensitivity of Binding Free Energy Calculations to Initial Protein Crystal Structure. Journal of Chemical Theory and Computation
Suruzhon M, Senapathi T, Bodnarchuk MS, et al. (2020) ProtoCaller: Robust Automation of Binding Free Energy Calculations. Journal of Chemical Information and Modeling
Fechner U, de Graaf C, Torda AE, et al. (2016) 11th German Conference on Chemoinformatics (GCC 2015) : Fulda, Germany. 8-10 November 2015. Journal of Cheminformatics. 8: 18
Albaugh A, Boateng HA, Bradshaw RT, et al. (2016) Advanced Potential Energy Surfaces for Molecular Simulation. The Journal of Physical Chemistry. B
Mansour S, Tocheva AS, Cave-Ayland C, et al. (2016) Cholesteryl esters stabilize human CD1c conformations for recognition by self-reactive T cells. Proceedings of the National Academy of Sciences of the United States of America
Genheden S, Essex JW. (2015) A Simple and Transferable All-Atom/Coarse-Grained Hybrid Model to Study Membrane Processes. Journal of Chemical Theory and Computation. 11: 4749-59
Ross GA, Bodnarchuk MS, Essex JW. (2015) Water sites, networks, and free energies with grand canonical Monte Carlo. Journal of the American Chemical Society
Dinis P, Suess DL, Fox SJ, et al. (2015) X-ray crystallographic and EPR spectroscopic analysis of HydG, a maturase in [FeFe]-hydrogenase H-cluster assembly. Proceedings of the National Academy of Sciences of the United States of America. 112: 1362-7
Fox SJ, Gourdain S, Coulthurst A, et al. (2015) A computational study of vicinal fluorination in 2,3-difluorobutane: implications for conformational control in alkane chains. Chemistry (Weinheim An Der Bergstrasse, Germany). 21: 1682-91
Cave-Ayland C, Skylaris CK, Essex JW. (2015) Direct validation of the single step classical to quantum free energy perturbation Journal of Physical Chemistry B. 119: 1017-1025
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