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Research project

BB/D01414X/1 Coarse-Grained Simulations

Staff

Lead researchers

Professor Jonathan Essex

Professor
Research interests
  • Molecular simulations of biological systems
  • Computer aided drug discovery
  • Method development in molecular simulations
Connect with Jonathan

Email: J.W.Essex@soton.ac.uk

Collaborating research institutes, centres and groups

Research outputs

G protein coupled receptor interactions with cholesterol deep in the membrane
Samuel Genheden, Jonathan Essex & Anthony Lee, 2017, Biochimica et Biophysica Acta (BBA) - Biomembranes, 1859(2), 268-281
DOI: 10.1016/j.bbamem.2016.12.001
Type: article
All-atom/coarse-grained hybrid predictions of distribution coefficients in SAMPL5
Samuel Genheden & Jonathan Essex, 2016, Journal of Computer-Aided Molecular Design, 1-8
DOI: 10.1007/s10822-016-9926-z
Type: article
A simple and transferable all-atom/coarse-grained hybrid model to study membrane processes
Samuel Genheden & Jonathan W. Essex, 2015, Journal of Chemical Theory and Computation, 11(10), 4749-4759
DOI: 10.1021/acs.jctc.5b00469
Type: article
The ELBA force field for coarse-grain modeling of lipid membranes
Franca Fraternali, Mario Orsi & Jonathan W. Essex, 2011, PLoS ONE, 6(12), e28637
DOI: 10.1371/journal.pone.0028637
Type: article
Coarse-grain modelling of DMPC and DOPC lipid bilayers
Mario Orsi, Julien Michel & Jonathan W. Essex, 2010, Journal of Physics: Condensed Matter, 22(15), 155106
DOI: 10.1088/0953-8984/22/15/155106
Type: article
Permeability of drugs and hormones through a lipid bilayer: insights from dual-resolution molecular dynamics
Mario Orsi & Jonathan W. Essex, 2010, Soft Matter, 6(16), 3797-3808
DOI: 10.1039/c0sm00136h
Type: article
Permeability of small molecules through a lipid bilayer: a multiscale simulation study
Mario Orsi, Wendy E. Sanderson & Jonathan W. Essex, 2009, The Journal of Physical Chemistry B, 113(35), 12019-12029
DOI: 10.1021/jp903248s
Type: article