分子軌道法による生体関連分子の研究の最近の進歩

概要

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Recent molecular orbital studies on biologically important molecules were reviewed. The topics selected were ab-initio molecular orbital studies on histamine, ascorbic acid, and morphine in relation to their physico-chemical properties as well as their biological functions. In these researches, total energies of these molecules in various conformations were calculated in order to determine the most stable conformation, and the experimental data of photoelectron spectroscopy. Furthermore, the electron distributions of these molecules were calculated to illustrate the chemical reactivities of these molecules in vivo.<BR>Another topic is semi-empirical molecular orbital studies on enzymic reaction mechanism, that is, the reaction mechanism of α-chymotrypsin was studied to determined the potential curve and the reaction path. Moreover, the theoretical approach to the catalytic action of the enzyme in terms of molecular orbital mixing was introduced with the example of the application to carboxypeptidase.
日本生物物理学会の論文