[gmx-users] area per headgroup for lipid, and volume per lipid - Gromacs
Xavier Periole
x.periole at chem.rug.nl
Mon Jun 14 13:12:31 CEST 2004
You may want to check the paper from T. Huber et al., Biophys 2004, 86,
2078-2100
He presents among other things a Generalized molecular surface approach
(GMS),
which he applies on a protein/membrane/solvent system to extract
information on the
interfaces between the three componants. He uses a Connolly-type
molecular surface
and Voronoi cell definition. Seems very efficient to determine the head
group/acyl chain/
protein/solvent contributions to the volume occupancy.
Best
XAvier
--
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Xavier Periole - Ph.D.
Dept. of Biophysical Chemistry / MD Group
Univ. of Groningen
9747 AG Groningen
The Netherlands
Tel: +31-503634329
Fax: +31-503634800
email: x.periole at chem.rug.nl
web-page: http://md.chem.rug.nl/~periole
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