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Research project

BB/D01414X/1 Coarse-Grained Simulations

Staff

Lead researcher

Professor Jonathan Essex

Professor
Connect with Jonathan

Email: [email protected]

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

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
A quantitative coarse-grain model for lipid bilayers
Mario Orsi, David Y. Haubertin, Wendy E. Sanderson & Jonathan W. Essex, 2008, The Journal of Physical Chemistry B, 112(3), 802-815
DOI: 10.1021/jp076139e
Type: article
Prediction of partition coefficients by multiscale hybrid atomic-level/coarse-grain simulations
J. Michel, M. Orsi & J.W. Essex, 2008, The Journal of Physical Chemistry B, 112(3), 657-660
DOI: 10.1021/jp076142y
Type: article
Coarse-grained molecular dynamics simulations of membrane proteins and peptides
2007, Journal of Structural Biology, 157(3), 593-605
DOI: 10.1016/j.jsb.2006.10.004
Type: article