Timesaving for Conformational Analysis by Machine Learning

In the conformational analysis of [Mg(dmso)6]2+ complex cation (dmso: dimethylsulfoxide), 130 candidates of the conformers were successfully narrowed down to 26 conformers by machine learning. As a result, the time required for the structural optimization turned out to be reduced to 1/8, and the mac...

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Bibliographic Details
Published inJournal of Computer Chemistry, Japan Vol. 18; no. 3; pp. 150 - 151
Main Author SAKIYAMA, Hiroshi
Format Journal Article
LanguageJapanese
Published Society of Computer Chemistry, Japan 2019
Subjects
ディープニューラルネットワーク
マシンラーニング
構造予測
正八面体型錯体
配座解析
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ISSN1347-1767
1347-3824
DOI10.2477/jccj.2019-0020

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Summary:In the conformational analysis of [Mg(dmso)6]2+ complex cation (dmso: dimethylsulfoxide), 130 candidates of the conformers were successfully narrowed down to 26 conformers by machine learning. As a result, the time required for the structural optimization turned out to be reduced to 1/8, and the machine learning was found to be effective in timesaving for conformational analysis.
ISSN:1347-1767
1347-3824
DOI:10.2477/jccj.2019-0020