Oral Presentation 11th Australian Peptide Conference 2015

Progress in developing accurate protein force fields (#56)

Yun-Dong Wu 1 2
  1. Peking University Shenzhen Graduate School, Shenzhen, China
  2. College of Chemistry, Peking University, Beijing, China

There are two key issues for accurate protein force field development: (1) How to obtain intrinsic conformational potentials of each amino acid;1 (2) How to effectively incorporate these potentials into a force field.2 We have developed novel strategies to address these issues. Namely, intrinsic conformational potentials can be obtained by the statistical analysis of protein coil library,3 and these conformational features can be effectively incorporated into a force field by using residue specific torsional functions.2,4 Using these strategies, we have developed residue-specific protein force fields, RSFF1 and RSFF2, by improving OPLS-AA and Amber-99sb force fields, respectively.4,5 These force fields have been shown to reproduce 3JNHHα-coupling constants of a series of peptides very well,6 to fold a series of proteins,5,7 and to refine a series of protein structures.8 They also have advantageous in the studies of intrinsically disordered proteins and cyclic peptides. Financial supports from the National Science Foundation of China (21133002, 21232001, 21302006), and Shenzhen Peacock Program (KQTD201103) are acknowledged.

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  5. C. Y. Zhou, F. Jiang, Y.-D. Wu, J. Phys. Chem. B. 119, 1035 (2015).
  6. S. X. Li, A. H. Elcock, J. Phys. Chem. Lett. 13, 2127 (2015).
  7. F. Jiang, Y.-D. Wu, J. Am. Chem. Soc. 136, 9536 (2014).
  8. S. N. Xun, F. Jiang, Y.-D. Wu, J. Chem. theor. Comput. 11, 1949 (2015).