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Evaluation of efficiency of reference potential spatial warping algorithm in conformational sampling of peptides

Ryuichiro Ishitani1, Kentaro Shimizu, Tohru Terada

  • 1Graduate School of Agricultural and Life Sciences, The University of Tokyo, 1-1-1 Yayoi, Bunkyo-ku, Tokyo 113-8657, Japan.

The Journal of Chemical Physics
|June 16, 2006
PubMed
Summary

Molecular dynamics (MD) simulation with the reference potential spatial warping algorithm (REPSWA) shows promise for complex systems. Modified REPSWA MD simulations achieved better sampling efficiency for peptide systems compared to standard methods.

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