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Coarse-Grained MD Simulations and Protein-Protein Interactions: The Cohesin-Dockerin System

Abstract:

Coarse-grained molecular dynamics (CG-MD) may be applied as part of a multiscale modeling approach to protein-protein interactions. The cohesin-dockerin interaction provides a valuable test system for evaluation of the use of CG-MD, as structural (X-ray) data indicate a dual binding mode for the cohesin-dockerin pair. CG-MD simulations (of 5 μs duration) of the association of cohesin and dockerin identify two distinct binding modes, which resemble those observed in X-ray structures. For each ...

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Publication status:
Published

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Publisher copy:
10.1021/ct900140w

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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:
5
Issue:
9
Pages:
2465-2471
Publication date:
2009-09-01
DOI:
EISSN:
1549-9626
ISSN:
1549-9618
Language:
English
Pubs id:
pubs:100735
UUID:
uuid:c782d97e-1fa4-4985-adbf-a20c5604e589
Local pid:
pubs:100735
Source identifiers:
100735
Deposit date:
2012-12-19

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