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Setting up and optimization of membrane protein simulations.

Abstract:

In this paper we describe a method for setting up an atomistic simulation of a membrane protein in a hydrated lipid bilayer and report the effect of differing electrostatic parameters on the drift in the protein structure during the subsequent simulation. The method aims to generate a suitable cavity in the interior of a lipid bilayer, using the solvent-accessible surface of the protein as a template, during the course of a short steered molecular dynamics simulation of a solvated lipid membr...

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Publication status:
Published

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Publisher copy:
10.1007/s00249-002-0207-5

Authors


Faraldo-Gómez, JD More by this author
Sansom, MS More by this author
Journal:
European biophysics journal : EBJ
Volume:
31
Issue:
3
Pages:
217-227
Publication date:
2002-06-05
DOI:
EISSN:
1432-1017
ISSN:
0175-7571
URN:
uuid:edf62403-561f-4a23-ba0d-93557c65fef5
Source identifiers:
100925
Local pid:
pubs:100925

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