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Journal of Chemistry
Volume 2013, Article ID 407862, 13 pages
http://dx.doi.org/10.1155/2013/407862
Research Article

Toward Structure Prediction for Short Peptides Using the Improved SAAP Force Field Parameters

1Department of Chemistry, School of Science, Tokai University, Kitakaname, Hiratsuka-shi, Kanagawa 259-1292, Japan
2Laboratory of General Education for Science and Technology, School of Science, Tokai University, Kitakaname, Hiratsuka-shi, Kanagawa 259-1292, Japan

Received 9 November 2012; Revised 5 January 2013; Accepted 9 January 2013

Academic Editor: Yifat Miller

Copyright © 2013 Kenichi Dedachi et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Supplementary Material

The SAAP force field and the simulation algorithm, the results of SAAP-MC and AMBER-MD simulations for Met-enkephalin and chignolin, the structural parameters of structures A, A’, B, and C as well as the smallest all-atom RMSD and the lowest total potential energy structures obtained for chignolin, and the results of single-point ab initio calculation for the representative structures.

  1. Supplementary Material