Journal of Computer Chemistry, Japan [No.2015-0028] Published online by J-STAGE<Title:> キラルな二核亜鉛錯体によるペプチド加水分解反応の立体選択性
<Author(s):> 崎山 博史
<Corresponding author E-Mill:> saki(at)sci.kj.yamagata-u.ac.jp<Abstract:> Chiral dinuclear zinc(II) complexes [Zn2(R-bppmp)(MeCO2)2]BPh4 (1R) and [Zn2(S-bppmp)(MeCO2)2]BPh4 (1S) were previously reported to hydrolyze peptide bonds, and the activity of 1S was two times larger than that of 1R. In order to clarify the reason for the difference in activity, substrate incorporation modes were investigated on the basis of Density Functional Theory (DFT) method. Consequently, in the case of 1S, the most stable isomer was found to be suitable in incorporating the substrate in a stable form. As for the case of 1R, the most stable isomer was found to be not suitable, whereas the second most stable isomer was found to be suitable in incorporating the substrate in a stable form.
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<URL:> https://www.jstage.jst.go.jp/article/jccj/14/3/14_2015-0028/_article/-char/ja/