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231224s2013 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.23208
|2 doi
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|a eng
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|a Zeng, Juan
|e verfasserin
|4 aut
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|a A numerically stable restrained electrostatic potential charge fitting method
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|c 2013
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|a Text
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|a ƒaComputermedien
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|a ƒa Online-Ressource
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|a Date Completed 02.07.2014
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|a Date Revised 15.03.2013
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|a published: Print-Electronic
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|a Citation Status MEDLINE
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|a Copyright © 2012 Wiley Periodicals, Inc.
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|a Inspired by the idea of charge decomposition in calculation of the dipole preserving and polarization consistent charges (Zhang et al., J. Comput. Chem. 2011, 32, 2127), we have proposed a numerically stable restrained electrostatic potential (ESP)-based charge fitting method for protein. The atomic charge is composed of two parts. The dominant part is fixed to a predefined value (e.g., AMBER charge), and the residual part is to be determined by restrained fitting to residual ESP on grid points around the molecule. Nonuniform weighting factors as a function of the dominant charge are assigned to the atoms. Because the residual part is several folds to several orders smaller than the dominant part, the impact of ill-conditioning is alleviated. This charge fitting method can be used in quantum mechanical/molecular mechanical (QM/MM) simulations and similar studies, where QM calculated electronic properties are frequently mapped to partial atomic charges
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a Peptides
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|a Duan, LiLi
|e verfasserin
|4 aut
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|a Zhang, John Z H
|e verfasserin
|4 aut
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|a Mei, Ye
|e verfasserin
|4 aut
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 34(2013), 10 vom: 05. Apr., Seite 847-53
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|x 1096-987X
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|g year:2013
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|g month:04
|g pages:847-53
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|u http://dx.doi.org/10.1002/jcc.23208
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