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Fast protein folding on downhill energy landscape

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A. Cavalli; U. Haberthür; E. Paci; A. Caflisch

Journal: Protein Sci.
Year: 2003
Volume: 12
Issue: 8
Pages: 1801-1803
DOI: 10.1110/ps.0366103
Type of Publication: Journal Article

Algorithms; Computer Simulation; Models, Chemical; Protein Folding; Protein Structure, Secondary; Proteins; Thermodynamics; Time Factors


Proteins fold in a time range of microseconds to minutes despite the large amount of possible conformers. Molecular dynamics simulations of a three-stranded antiparallel β-sheet peptide (for a total of 12.6 μs and 72 folding events) show that at the melting temperature the unfolded state ensemble contains many more conformers than those sampled during a folding event.