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Conformational optimization with natural degrees of freedom: a novel stochastic chain closure algorithm.

Abstract:

The present article introduces a set of novel methods that facilitate the use of "natural moves" or arbitrary degrees of freedom that can give rise to collective rearrangements in the structure of biological macromolecules. While such "natural moves" may spoil the stereochemistry and even break the bonded chain at multiple locations, our new method restores the correct chain geometry by adjusting bond and torsion angles in an arbitrary defined molten zone. This is done by successive stages of...

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Publisher copy:
10.1089/cmb.2010.0016

Authors


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Institution:
University of Oxford
Division:
MPLS
Department:
Computer Science
Role:
Author
Journal:
Journal of computational biology : a journal of computational molecular cell biology More from this journal
Volume:
17
Issue:
8
Pages:
993-1010
Publication date:
2010-08-01
DOI:
EISSN:
1557-8666
ISSN:
1066-5277
Language:
English
Keywords:
Pubs id:
pubs:375981
UUID:
uuid:1d2cce15-6c28-4478-b578-01146ba69fff
Local pid:
pubs:375981
Source identifiers:
375981
Deposit date:
2013-11-16

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