Quantum Mechanical Dynamics of Charge Transfer in Ubiquitin in Aqueous Solution

被引：17

作者：

Anisimov, Victor M. ^{[1
]}

Bugaenko, Vladislav L. ^{[2
]}

Cavasotto, Claudio N. ^{[1
]}

机构：

[1] Univ Texas Hlth Sci Ctr Houston Inst, Sch Hlth Informat Sci, Houston, TX 77030 USA

[2] Quantum Biochem Grp Dept, Moscow 105215, Russia

来源：

CHEMPHYSCHEM | 2009年 / 10卷 / 18期

关键词：

biophysics; charge transfer; molecular dynamics; quantum chemistry; semiempirical calculations; MOLECULAR-DYNAMICS; LIQUID WATER; BIOMOLECULES; CLUSTERS; PROTEINS; ENERGY; AM1; HF;

D O I：

10.1002/cphc.200900535

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：

Quantum mechanical molecular dynamics simulations of ubiquitin in a fully solvated environment are performed to study both the dynamics of charge transfer and polarization effects. The simulations predict realistic boundaries for protein-to-water charge transfer and reveal synchronous charging and recharging of salt bridges as well as the ability of nonpolar residues to hold large excess charge. © 2009 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

引用

页码：3194 / 3196

页数：3