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From Coarse Grained to Atomistic: A Serial Multiscale Approach to Membrane Protein Simulations

Abstract:

Coarse-grained molecular dynamics provides a means for simulating the assembly and the interactions of membrane protein/lipid complexes at a reduced level of representation, allowing longer and larger simulations. We describe a fragment-based protocol for converting membrane simulation systems, comprising a membrane protein embedded in a phospholipid bilayer, from coarse-grained to atomistic resolution, for further refinement and analysis via atomistic simulations. Overall, this provides a me...

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Publication status:
Published

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Publisher copy:
10.1021/ct100569y

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Institution:
University of Oxford
Division:
MSD
Department:
Biochemistry
Role:
Author
Journal:
JOURNAL OF CHEMICAL THEORY AND COMPUTATION More from this journal
Volume:
7
Issue:
4
Pages:
1157-1166
Publication date:
2011-04-01
DOI:
EISSN:
1549-9626
ISSN:
1549-9618
Language:
English
Pubs id:
pubs:135122
UUID:
uuid:d0d02f81-e919-4988-8472-a48c74b401e8
Local pid:
pubs:135122
Source identifiers:
135122
Deposit date:
2012-12-19

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