Quantum mechanical and molecular dynamics simulations of ureases and Zn β-lactamases

被引：51

作者：

Estiu, Guillermina

Suarez, Dimas

Merz, Kenneth M., Jr.

机构：

[1] Univ Florida, Dept Chem, Quantum Theory Project, Gainesville, FL 32611 USA

[2] Univ Oviedo, Dept Quim Fis & Analit, E-33006 Oviedo, Spain

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 2006年 / 27卷 / 12期

关键词：

metallo-beta-lactamases; ureases; QM calculations; MD simulations; QM/MM;

D O I：

10.1002/jcc.20411

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Herein we briefly review theoretical contributions that have increased our understanding of the structure and function of metallo-beta-lactamases and ureases. Both are bimetallic metalloenzymes, with the former containing two zinc ions and the latter containing two nickel ions. We describe the use of several different methodologies, including quantum chemical calculations, molecular dynamic simulations, as well as mixed QM/MM approaches and how they have impacted our understanding of the structure and function of metallo-beta-lactamases and ureases. (c) 2006 Wiley Periodicals, Inc.

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页码：1240 / 1262

页数：23

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