Full Paper

A partition function-based weighting scheme in force field parameter development using ab initio calculation results in global configurational space

  1. Yao Wu1,2,
  2. Xiaodong Dai3,
  3. Niu Huang1,2,*,
  4. Lifeng Zhao2,*

Article first published online: 19 FEB 2013

DOI: 10.1002/jcc.23249

Issue

Journal of Computational Chemistry

Journal of Computational Chemistry

Volume 34, Issue 15, pages 1271–1282, 5 June 2013

Additional Information

How to Cite

Wu, Y., Dai, X., Huang, N. and Zhao, L. (2013), A partition function-based weighting scheme in force field parameter development using ab initio calculation results in global configurational space. J. Comput. Chem., 34: 1271–1282. doi: 10.1002/jcc.23249

Author Information

  1. 1

    Graduate Program in Peking Union Medical College and Chinese Academy of Medical Sciences, Beijing 100730, China

  2. 2

    National Institute of Biological Sciences, Zhongguancun Life Science Park, Beijing 102206, China

  3. 3

    Beijing Institute of Pharmaceutical Chemistry, Beijing 102205, China

*National Institute of Biological Sciences, Zhongguancun Life Science Park, Beijing 102206, China

Publication History

  1. Issue published online: 25 APR 2013
  2. Article first published online: 19 FEB 2013
  3. Manuscript Accepted: 20 JAN 2013
  4. Manuscript Revised: 16 JAN 2013
  5. Manuscript Received: 7 NOV 2012

Funded by

  • National Science Foundation of China. Grant Number: 21003011
  • Chinese Ministry of Science Technology “973”. Grant Number: 2011CB812402

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View Full Article with Supporting Information (HTML) Get PDF (1274K)