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Exploration of partially unfolded states of human alpha-lactalbumin by molecular dynamics simulation.

Abstract:

Molecular dynamics simulations are used to probe the properties of non-native states of the protein human alpha-lactalbumin (human alpha-LA) with a detailed atomistic model in an implicit aqueous solvent environment. To sample the conformational space, a biasing force is introduced that increases the radius of gyration relative to the native state and generates a large number of low-energy conformers that differ in terms of their root-mean-square deviation, for a given radius of gyration. The...

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Publication status:
Published

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Publisher copy:
10.1006/jmbi.2000.4337

Authors


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Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Inorganic Chemistry
Dobson, CM More by this author
Karplus, M More by this author
Journal:
Journal of molecular biology
Volume:
306
Issue:
2
Pages:
329-347
Publication date:
2001-02-05
DOI:
EISSN:
1089-8638
ISSN:
0022-2836
URN:
uuid:4105330c-d1c5-4c85-b3f9-01ad91e181f1
Source identifiers:
31836
Local pid:
pubs:31836

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