Statistical mechanical modeling of chemical reactions in complex systems: The reaction free energy surface

被引：43

作者：

Amadei, A

D'Alessandro, M

Aschi, M

机构：

[1] Univ Roma Tor Vergata, Dipartimento Sci & Tecnol Chim, I-00133 Rome, Italy

[2] Univ Roma La Sapienza, Dipartimento Chim, I-00185 Rome, Italy

[3] Univ Aquila, Dipartimento Chim Ingn Chim & Mat, I-67010 Laquila, Italy

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2004年 / 108卷 / 41期

关键词：

D O I：

10.1021/jp048788l

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：

In this paper, the perturbed matrix method (PMM) is used in combination with basic statistical mechanics, to develop a general theoretical method to model chemical reactions and related molecular processes in complex systems, i.e., liquids, biochemical systems, macromolecules, etc. The main feature of this approach consists of the explicit treatment of the coupling between the reaction center and the fluctuating atomic-molecular environment, providing a rigorous statistical mechanical description of the chemical event. A special attention is dedicated to the approximations and assumptions necessary to use such a theoretical procedure in combination with simulation data.

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收藏

页码：16250 / 16254

页数：5

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