beta-hairpin folds by molecular dynamics simulations

Our molecular dynamics simulations of a distal hairpin from the src SH3 dom ain in explicit water demonstrate that the folding of a beta-hairpin from t he unfolded conformation can occur on an accessible time-scale and the AMBE R C96 force field is appropriate for studying beta-hairpin folding. The pre sent study reinforces the experimental results that a proper turn conformat ion of the distal hairpin that is determined by the tertiary interactions i s important for the folding of this hairpin to the native structure. Insigh t into the folding mechanism of beta-hairpins is obtained from an analysis of the trajectories. (C) 2000 Elsevier Science B.V. All rights reserved.