研究者情報 | 神奈川大学

キハラ　ノブヒロ Kihara Nobuhiro 木原　伸浩所属神奈川大学理学部理学科神奈川大学大学院理学研究科理学専攻（化学領域）職種教授
言語種別	英語
発行・発表の年月	1990/12
形態種別	学術雑誌
査読	査読あり
標題	Molecular Dynamics Caluculation for the Complexes of a Macrotricyclic Receptor with Organic Substrates
執筆形態	共著
掲載誌名	Bull. Chem. Soc. Jpn.
巻・号・頁	63(12),pp.3566-3570
著者・共著者	Hiroki Kimoto, Kazuhiko Saigo, Nobuhiro Kihara, Mami Ohno, Tsuneo Hirano, and Masaki Hasegawa
概要	Mol. dynamics calcns. were performed in order to obtain structural information for the complexes of a macrotricyclic receptor (I), which has crown ether and cyclophane subunits as binding sites, with org. substrates, ω-(phenylalkyl)ammonium picrates (II; the methylene no. n = 4, 5, 7), taking account of solvent effect. The resulting equil. structures were in good agreement with exptl. data; among the three complexes, the complex of I with II (n = 5) gave the largest stability const. Furthermore, the quant. evaluation of the difference in Gibbs free energy between two complexes, calcd. by the perturbation method, was also consistent with the exptl. data.
DOI	10.1246/bcsj.63.3566