Reproduction of ab Initio Electrostatic Potential with Classical Fractional Point Charges(Physical,Chemical)
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概要
- 論文の詳細を見る
New additional charge sets, which were added to correct the electrostatic potential (ESP) values on the van der Waals molecular surface using Mulliken net atomic charges, were found to reproduce ab initio ESP with the STO-3G basis set. The charge sets were obtained for fundamental small molecules (water, ammonia, methane, ethane, and benzene). Lone pair regions of oxygen and nitrogen atoms show remarkable improvement, while pi electrons do not contribute much to ESP. The present work opens a way for treating large molecules of biological interest.
- 社団法人日本薬学会の論文
- 1987-05-25
著者
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梅山 秀明
School of Pharmaceutical Sciences, Kitasato University
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梅山 秀明
School Of Pharmaceutical Sciences Kitasato University
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久保寺 英夫
School Of Pharmaceutical Sciences Kitasato University
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NAKAGAWA SETSUKO
School of Pharmaceutical Sciences, Kitasato University
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Nakagawa Setsuko
School Of Pharmaceutical Sciences Kitasato University
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