Application of an integrated MOZYME plus DFT method to pKa calculations for proteins

被引：32

作者：

Ohno, K ^{[1
]}

Kamiya, N ^{[1
]}

Asakawa, N ^{[1
]}

Inoue, Y ^{[1
]}

Sakurai, M ^{[1
]}

机构：

[1] Tokyo Inst Technol, Dept Biomol Engn, Midori Ku, Yokohama, Kanagawa 2268501, Japan

来源：

CHEMICAL PHYSICS LETTERS | 2001年 / 341卷 / 3-4期

关键词：

D O I：

10.1016/S0009-2614(01)00499-7

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We propose an integrated MOZYME + DFT method for calculation of the pKa values of ionizable residues in a protein. The method is applied to two protein systems, bacteriorhodopsin (bR) and ribonuclease T1. It is shown that the present method reproduces the experimental pKa values of several targeted residues better than other conventional methods. Thus, it is available for pKa calculation for large molecular systems. (C) 2001 Elsevier Science B.V. All rights reserved.

引用

页码：387 / 392

页数：6

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