Molecular dynamics study of peptides in implicit water:: Ab initio folding of β-hairpin,β-sheet, and ββα-motif

In this communication, we have demonstrated that molecular dynamics simulations using a GB implicit solvation model with the all-atom based force field (CHARMM19) can describe the spontaneous folding of small peptides in aqueous solution. The native structures of peptides with various structural motifs (β-hairpin, β-sheet, and ββα-moiety) were successfully predicted within reasonable time scales by MD simulations at moderately elevated temperatures. It is expected that the present simulations provide further insight into mechanism/pathways of the peptide folding. Copyright © 2002 American Chemical Society.