Proceedings of the Symposium on Chemoinformatics
24th Symposium on Chemical Information and Computer Sciences
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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, Japan Chemistry Program Exchange, Japanese Society for Information and Systems in Education (Approaval)

Poster Session
Simulation of Liquid-liquid Solubility by using GCMC method
*Shingo Urata, Masuhiro Mikami, Akira Takada, Seiji Tsuzuki, Tadafumi Uchimaru, Akira Sekiya
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Keywords: Grand Canonical Monte Carlo Method (GCMC), Solubility
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Pages JP27

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Abstract

Grand canonical Monte Carlo method was applied to simulate liquid-liquid solubility. To overcome the difficulty of insertion procedure, configurational bias Monte Carlo method was used.

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© 2001 The Chemical Society of Japan
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