期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 34, 期 23, 页码 2032-2040出版社
WILEY
DOI: 10.1002/jcc.23362
关键词
halogen bond; force field; polarization; human Cathepsin L; potential energy surface
资金
- National Natural Science Foundation of China [91127014]
- Doctoral Fund of Ministry of Education of China [20110131120010]
- Natural Science Foundation of Shandong Province of China [ZR2010BZ005]
- Virtual Laboratory for Computational Chemistry, Supercomputing Center of Chinese Academy of Science
- Shandong University High Performance Computing Center
The anisotropic effects and short-range quantum effects are essential characters in the formation of halogen bonds. Since there are an array of applications of halogen bonds and much difficulty in modeling them in classical force fields, the current research reports solely the polarizable ellipsoidal force field (PEff) for halogen bonds. The anisotropic charge distribution was represented with the combination of a negative charged sphere and a positively charged ellipsoid. The polarization energy was incorporated by the induced dipole model. The resulting force field is physically motivated, which includes separate, explicit terms to account for the electrostatic, repulsion/dispersion, and polarization interaction. Furthermore, it is largely compatible with existing, standard simulation packages. The fitted parameters are transferable and compatible with the general AMBER force field. This PEff model could correctly reproduces the potential energy surface of halogen bonds at MP2 level. Finally, the prediction of the halogen bond properties of human Cathepsin L (hcatL) has been found to be in excellent qualitative agreement with the cocrystal structures. (c) 2013 Wiley Periodicals, Inc.
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