Timesaving for Conformational Analysis by Machine Learning
Hiroshi Sakiyama · Journal of Computer Chemistry Japan · 2019
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.