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Characterization of the denaturation of human alpha-lactalbumin in urea by molecular dynamics simulations.

Abstract:

Molecular dynamics (MD) simulations were used to characterize the non-cooperative denaturation of the molten globule A-state of human alpha-lactalbumin by urea. A solvent of explicit urea and water molecules was used, corresponding to a urea concentration of approximately 6M. Three simulations were performed at temperatures of 293K, 360K and 400K, with lengths of 2 ns, 8 ns and 8 ns respectively. The results of the simulations were compared with experimental data from NMR studies of human alp...

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Publication status:
Published

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Publisher copy:
10.1002/prot.20287

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Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Inorganic Chemistry
Role:
Author
Journal:
Proteins
Volume:
58
Issue:
2
Pages:
439-449
Publication date:
2005-02-05
DOI:
EISSN:
1097-0134
ISSN:
0887-3585
URN:
uuid:965a8879-54d9-458f-ba01-a3ed4a183cb0
Source identifiers:
32919
Local pid:
pubs:32919

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