Proceedings of the Symposium on Chemoinformatics
36th Symposium on Chemical Information and Computer Sciences, Tsukuba
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Host: Division of Chemical Information and Computer Science, The Chemical Society of Japan

Co-host: The Pharmaceutical Society of Japan, Japan Society for Bioscience, Biotechnology, and Agrochemistry, The Japan Society for Analytical Chemistry, Society of Computer Chemistry, Japan, Japanese Society for Information and Systems in Education (Approaval)

Poster Session
Cis-Trans Isomerization Rate Estimation of Benzylideneanilines by means of Accelerated Molecular Dynamics
*Yasuhiro Shigemitsu, Yasushi Ohga
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Keywords: Solvent effect, Molecular dynamics, Chemical reaction rate, Kramers turnover, Chemical equilibrium
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Pages P5

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Abstract
Straightfoward molecular dynamics predictions were attempted on the Cis-Trans isomerization rate of benzylideneanilines in solution, where solute-solvent interactions plays crucial role in regulating the chemical equilibrium under extremely high pressure.
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