Abstract:
:Long-standing questions on how peptides fold are addressed by the simulation at different temperatures of the reversible folding of a peptide in solution in atomic detail. Molecular dynamics simulations correctly predict the structure that is thermodynamically stable at 298 K, irrespective of the initial peptide conformation. The rate of folding and the free energy of folding at different temperatures are estimated. Although the conformational space potentially accessible to the peptide is extremely large, very few conformers (10(1) to 10(2)) are significantly populated at 20 K above the melting temperature. This implies that the search problem in peptide (or even protein) folding is surmountable using dynamics simulations.
journal_name
J Mol Bioljournal_title
Journal of molecular biologyauthors
Daura X,Jaun B,Seebach D,van Gunsteren WF,Mark AEdoi
10.1006/jmbi.1998.1885subject
Has Abstractpub_date
1998-07-31 00:00:00pages
925-32issue
5eissn
0022-2836issn
1089-8638pii
S0022-2836(98)91885-Xjournal_volume
280pub_type
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