Jonathan W. Essex, PhD

School of Chemistry University of Southampton, Southampton, England, United Kingdom 
"Jonathan Essex"
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Samways ML, Bruce Macdonald HE, Essex JW. (2020) grand: A Python Module for Grand Canonical Water Sampling in OpenMM. Journal of Chemical Information and Modeling
Senapathi T, Suruzhon M, Barnett CB, et al. (2020) BRIDGE: An Open Platform for Reproducible High-Throughput Free Energy Simulations. Journal of Chemical Information and Modeling
Suruzhon M, Senapathi T, Bodnarchuk MS, et al. (2020) ProtoCaller: Robust Automation of Binding Free Energy Calculations. Journal of Chemical Information and Modeling
Reid LM, Verma CS, Essex JW. (2019) The role of molecular simulations in understanding the mechanisms of cell-penetrating peptides. Drug Discovery Today
Longford FGJ, Essex JW, Skylaris CK, et al. (2018) Surface reconstruction amendment to the intrinsic sampling method. The Journal of Chemical Physics. 149: 234705
Bruce Macdonald HE, Cave-Ayland C, Ross GA, et al. (2018) Ligand Binding Free Energies with Adaptive Water Networks: Two-Dimensional Grand Canonical Alchemical Perturbations. Journal of Chemical Theory and Computation
Saunders GM, Bruce Macdonald HE, Essex JW, et al. (2018) Prediction of the Closed Conformation and Insights into the Mechanism of the Membrane Enzyme LpxR. Biophysical Journal
Longford FGJ, Essex JW, Skylaris CK, et al. (2018) Unexpected finite size effects in interfacial systems: Why bigger is not always better-Increase in uncertainty of surface tension with bulk phase width. The Journal of Chemical Physics. 148: 214704
Wheeler S, Samways M, Essex J. (2018) Determining the Bending Moduli of Asymmetric Bilayers by Simulation Biophysical Journal. 114: 562a
Huggins DJ, Biggin PC, Dämgen MA, et al. (2018) Biomolecular simulations: From dynamics and mechanisms to computational assays of biological activity Wiley Interdisciplinary Reviews: Computational Molecular Science. 9: e1393
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