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- Title
Pathways to a protein folding intermediate observed in a 1-microsecond simulation in aqueous solution.
- Authors
Duan, Y; Kollman, P A
- Abstract
An implementation of classical molecular dynamics on parallel computers of increased efficiency has enabled a simulation of protein folding with explicit representation of water for 1 microsecond, about two orders of magnitude longer than the longest simulation of a protein in water reported to date. Starting with an unfolded state of villin headpiece subdomain, hydrophobic collapse and helix formation occur in an initial phase, followed by conformational readjustments. A marginally stable state, which has a lifetime of about 150 nanoseconds, a favorable solvation free energy, and shows significant resemblance to the native structure, is observed; two pathways to this state have been found.
- Publication
Science (New York, N.Y.), 1998, Vol 282, Issue 5389, p740
- ISSN
0036-8075
- Publication type
Journal Article
- DOI
10.1126/science.282.5389.740