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Research project

BB/D01414X/1 Coarse-Grained Simulations

Staff

Lead researcher

Professor Jonathan Essex

Professor

Collaborating research institutes, centres and groups

Computational Systems Chemistry

Our research covers a broad range of domains from nanoscale materials properties, atmospheric chemistry, through to biological systems.

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