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用理论方法研究生物分子的水溶液时,常要用到水和生物分子的相互作用势。在水和氨基酸的相互作用势方面,关于中性氨基酸的研究目前已有很多,而关于氨基酸两性离子的研究却相对很少。事实上,在水溶液中氨基酸主要以两性离子的形式存在。因此,构造更多的水和氨基酸两性离子的相互作用势是很有意义的。近年来,我们已在这方面做了些工作,先后构造了水和丙氨酸两性离子及缬氨酸两性离子的相互作用势。本文的目的是构造一个同时适合这两种情况的相互作用势,以期提高势函数的普适性。
When studying the aqueous solution of biological molecules theoretically, the interaction potential between water and biological molecules is often used. There are many studies on the neutral amino acids in the interaction potential between water and amino acids, but relatively few studies on amino acid zwitterions. In fact, the amino acids in aqueous solution are mainly in the form of zwitterions. Therefore, it is of interest to construct more interaction potential between zwitterions of water and amino acids. In recent years, we have done some work in this area, and successively constructed the interaction potentials between water and alanine zwitterions and valine zwitterions. The purpose of this paper is to construct an interaction potential that is suitable for both situations in order to improve the universality of potential functions.