Development and applications for the simulater of intermolecular potentials. II. Hydration effects on the conformation of tyramine.
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概要
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Conformational energy maps of the tyramine monocation and its hydrated species were calculated using the SIMP system. The populations of the trans conformer were calculated to be 18% and 53% for the isolated monocation and the hydrated one respectively. The computational results was supported by the results of conformational analysis based on <SUP>1</SUP>H NMR spectroscopy.
- 公益社団法人 日本化学会の論文
著者
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Fujiwara Hideaki
Faculty Of Medicine Osaka University
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Takagi Tatsuya
Faculty Of Pharmaceutical Sciences Osaka University
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SASAKI YOSHIO
Faculty of Pharmaceutical Sciences Osaka University
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Tanaka Akito
Faculty of Pharmaceutical Sciences, Osaka University
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Tani Mika
Faculty of Pharmaceutical Sciences, Osaka University
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Maezaki Hironobu
Faculty of Pharmaceutical Sciences, Osaka University
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