Research project

BB/D01414X/1 Coarse-Grained Simulations

Research groups:

Computational Systems Chemistry
Lead researcher:

Professor Jonathan Essex
Research funder:

Biotechnology & Biological Sciences Research Council
Status:

Not active

Staff

Lead researcher

Professor Jonathan Essex

Professor

Connect with Jonathan

Email: j.w.essex@soton.ac.uk

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

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

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

Coarse-grained molecular dynamics simulations of membrane proteins and peptides

Peter J. Bond,

John Holyoake,

Anthony Ivetac,

Syma Khalid,

& Mark S.P. Sansom

, 2007 , Journal of Structural Biology , 157 (3) , 593--605

DOI: 10.1016/j.jsb.2006.10.004

Type: article