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- W2024582587 abstract "We study the folding mechanism of an analog of the C-peptide of ribonuclease A in explicit water by a replica-exchange multicanonical molecular dynamics simulation based on all-atom models. The multicanonical weight factor was determined by the combined use of the multicanonical replica-exchange method and the replica-exchange multicanonical algorithm. Using statistically reliable data thus obtained, we have examined the free-energy landscape of the peptide system. The global-minimum free-energy state in the landscape at room temperature has an α-helix structure with a distortion near the N-terminus. The state also has a salt bridge between Glu−-2 and Arg+-10 and an aromatic-aromatic interaction between Phe-8 and His+-12, both of which have been observed in x-ray and other experimental measurements. Principal component analysis clearly shows the different roles of these side-chain interactions in the peptide folding. The side-chain interaction between Phe-8 and His+-12 greatly enhances the stability of helical structure toward the C-terminal end, whereas the salt bridge between Glu−-2 and Arg+-10 mainly works as a restraint to prevent the α-helix structure from extending to the N-terminus. The free-energy landscape of C-peptide reveals a funnel-like shape where all of these interactions consistently exist only in the global-minimum state. This is the major reason why the native structure of the short helical peptide shows significant stability at low temperatures." @default.
- W2024582587 created "2016-06-24" @default.
- W2024582587 creator A5027748670 @default.
- W2024582587 creator A5074728289 @default.
- W2024582587 date "2005-05-01" @default.
- W2024582587 modified "2023-10-17" @default.
- W2024582587 title "Molecular Mechanism for Stabilizing a Short Helical Peptide Studied by Generalized-Ensemble Simulations with Explicit Solvent" @default.
- W2024582587 cites W1964725350 @default.
- W2024582587 cites W1965181102 @default.
- W2024582587 cites W1969111088 @default.
- W2024582587 cites W1974030600 @default.
- W2024582587 cites W1976499671 @default.
- W2024582587 cites W1977867181 @default.
- W2024582587 cites W1983628095 @default.
- W2024582587 cites W1985070030 @default.
- W2024582587 cites W1993177346 @default.
- W2024582587 cites W2000663916 @default.
- W2024582587 cites W2001350069 @default.
- W2024582587 cites W2001773296 @default.
- W2024582587 cites W2002914903 @default.
- W2024582587 cites W2003196055 @default.
- W2024582587 cites W2004888349 @default.
- W2024582587 cites W2006281714 @default.
- W2024582587 cites W2008028499 @default.
- W2024582587 cites W2008708467 @default.
- W2024582587 cites W2013829952 @default.
- W2024582587 cites W2014095962 @default.
- W2024582587 cites W2020421862 @default.
- W2024582587 cites W2026355710 @default.
- W2024582587 cites W2027384625 @default.
- W2024582587 cites W2028231353 @default.
- W2024582587 cites W2029057661 @default.
- W2024582587 cites W2030081405 @default.
- W2024582587 cites W2031273789 @default.
- W2024582587 cites W2032881073 @default.
- W2024582587 cites W2037760012 @default.
- W2024582587 cites W2037997115 @default.
- W2024582587 cites W2040809566 @default.
- W2024582587 cites W2044483297 @default.
- W2024582587 cites W2045777307 @default.
- W2024582587 cites W2046379303 @default.
- W2024582587 cites W2047291713 @default.
- W2024582587 cites W2047580257 @default.
- W2024582587 cites W2051039246 @default.
- W2024582587 cites W2053245164 @default.
- W2024582587 cites W2054038320 @default.
- W2024582587 cites W2058059140 @default.
- W2024582587 cites W2062692230 @default.
- W2024582587 cites W2066358752 @default.
- W2024582587 cites W2069123478 @default.
- W2024582587 cites W2071610044 @default.
- W2024582587 cites W2076488922 @default.
- W2024582587 cites W2080253803 @default.
- W2024582587 cites W2080528351 @default.
- W2024582587 cites W2082459114 @default.
- W2024582587 cites W2083266285 @default.
- W2024582587 cites W2085142174 @default.
- W2024582587 cites W2086741044 @default.
- W2024582587 cites W2087334785 @default.
- W2024582587 cites W2089435371 @default.
- W2024582587 cites W2095911937 @default.
- W2024582587 cites W2103692741 @default.
- W2024582587 cites W2104414143 @default.
- W2024582587 cites W2105216660 @default.
- W2024582587 cites W2112154906 @default.
- W2024582587 cites W2114846189 @default.
- W2024582587 cites W2117285383 @default.
- W2024582587 cites W2118998349 @default.
- W2024582587 cites W2122199548 @default.
- W2024582587 cites W2124709367 @default.
- W2024582587 cites W2131288855 @default.
- W2024582587 cites W2132589721 @default.
- W2024582587 cites W2135469866 @default.
- W2024582587 cites W2146895524 @default.
- W2024582587 cites W2147396853 @default.
- W2024582587 cites W2153579093 @default.
- W2024582587 cites W2155946997 @default.
- W2024582587 cites W2158476854 @default.
- W2024582587 cites W2162033620 @default.
- W2024582587 cites W2178631187 @default.
- W2024582587 cites W3100565380 @default.
- W2024582587 cites W3101006260 @default.
- W2024582587 cites W3106241934 @default.
- W2024582587 cites W4298236200 @default.
- W2024582587 doi "https://doi.org/10.1529/biophysj.104.049429" @default.
- W2024582587 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/1305468" @default.
- W2024582587 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/15749777" @default.
- W2024582587 hasPublicationYear "2005" @default.
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