Online ISSN : 1881-2058
Print ISSN : 0037-105X
ISSN-L : 0037-105X
Research Review
Development of atomic charges for proteins by using the linear regression method based on canonical molecular orbital calculation
Taehwan KIMToshiyuki HIRANOFumitoshi SATO
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2016 Volume 68 Issue 3 Pages 213-217


The RESP charge has been proposed for the purpose of reproducing the electrostatic potential (ESP) of molecules and widely used for the molecular mechanics or molecular dynamics simulation. Because the cost of the RESP charge determination by using full QM calculation is high, the protein RESP charge is substituted by the combination of parameterized RESP charge for each amino acid residue. In this study, we have developed the atomic charge calculation method which reproduce intrinsic ESP based on the canonical molecular orbital calculation of the entire protein and improved the quality of atomic charge. In addition to RESP charge followed by the original definition, the various atomic charges of protein were proposed by applying the linear regression method to the atomic charge model with keeping the property of accurate ESP reproductivity.

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© 2016 Institute of Industrial Science The University of Tokyo
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