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Temperature and urea induced denaturation of the TRP-cage mini protein TC5b: A simulation study consistent with experimental observations.

Abstract:

The effects of temperature and urea denaturation (6M urea) on the dominant structures of the 20-residue Trp-cage mini-protein TC5b are investigated by molecular dynamics simulations of the protein at different temperatures in aqueous and in 6M urea solution using explicit solvent degrees of freedom and the GROMOS force-field parameter set 45A3. In aqueous solution at 278 K, TC5b is stable throughout the 20 ns of MD simulation and the trajectory structures largely agree with the NMR-NOE atom-a...

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Publication status:
Published

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Publisher copy:
10.1002/pro.223

Authors


Riniker, S More by this author
More by this author
Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Physical and Theoretical Chem
van Gunsteren, WF More by this author
Journal:
Protein science : a publication of the Protein Society
Volume:
18
Issue:
10
Pages:
2090-2099
Publication date:
2009-10-05
DOI:
EISSN:
1469-896X
ISSN:
0961-8368
URN:
uuid:1e77c355-dc00-44e6-8a00-09f97a65b6c9
Source identifiers:
34844
Local pid:
pubs:34844

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