Molecular dynamics study of peptides in implicit water: ab initio folding of beta-hairpin, beta-sheet, and beta beta alpha-motif.

@article{Jang2002MolecularDS,
  title={Molecular dynamics study of peptides in implicit water: ab initio folding of beta-hairpin, beta-sheet, and beta beta alpha-motif.},
  author={Soonmin Jang and Seokmin Shin and Youngshang Pak},
  journal={Journal of the American Chemical Society},
  year={2002},
  volume={124 18},
  pages={4976-7}
}
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 (beta-hairpin, beta-sheet, and betabetaalpha-moiety… CONTINUE READING