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Title
Japanese:Ab initio MO-MD simulation based on the fragment MO method. A case of (-)-epicatechin gallate with STO-3G basis set 
English:Ab Initio MO-MD Simulation Based on the Fragment MO Method. A Case of (−)-Epicatechin Gallate with STO-3G Basis Set 
Author
Japanese: 田村 克浩, 渡邊寿雄, 石元 孝佳, 長嶋雲兵.  
English: Katsuhiro Tamura, Toshio Watanabe, Takayoshi Ishimoto, Umpei Nagashima.  
Language English 
Journal/Book name
Japanese:Bulletin of the Chemical Society of Japan 
English:Bulletin of the Chemical Society of Japan 
Volume, Number, Page Vol. 81    No. 1    pp. 110-112
Published date June 2008 
Publisher
Japanese: 
English: 
Conference name
Japanese: 
English: 
Conference site
Japanese: 
English: 
Official URL http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000253276800008&KeyUID=WOS:000253276800008
 
DOI https://doi.org/10.1246/bcsj.81.110
Abstract We performed ab initio MO-MD simulation based on the fragment MO (FMO) method using the (−)-epicatechin gallate in order to examine the efficiency of fragmentation pattern in comparison with conventional MO-MD. We clearly demonstrated that the FMO-MD simulation gave sufficient results concerning the trajectory of the total energy and the geometry difference.

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