价键理论
溶剂化
化学
分子动力学
计算化学
统计物理学
价(化学)
分子
化学物理
力场(虚构)
化学反应
化学键
量子力学
物理
分子轨道
有机化学
作者
Arieh Warshel,Jan Florián
出处
期刊:Encyclopedia of Computational Chemistry
日期:2004-05-15
被引量:6
标识
DOI:10.1002/0470845015.cu0002
摘要
The empirical valence bond (EVB) model is a powerful conceptual and practical tool for studies of reactions of complex systems, ranging from reactions of large molecules to chemical processes in solutions and in enzymes. This method that can be viewed as an extension of force-field approaches to chemical reactivity is related here to other hybrid quantum mechanical/molecular mechanics (QM/MM) methods and to other approaches. The review starts by pointing out the relationship between the EVB and early VB concepts. It is noted that while the VB models were developed for studies of chemical bonding in small molecules, the EVB models have provided a general and uniform way of simulating chemical reactions in large molecules and molecules in any environment. The use of the EVB approach in modeling chemical reactions is reviewed, emphasizing the effectiveness of the method in studies of enzyme catalysis. The advantages of the EVB approach are also considered, pointing out the usefulness of the analytical form of this method and its crucial importance for molecular dynamics simulations and free energy calculations of processes in condensed phases. Finally, the current proliferation of the EVB approach and its emergence under different names is discussed, clarifying the relationship between the different EVB–type models.
Keywords:
valence bond;
solvation;
QM/MM;
EVB;
enzyme catalysis;
enzyme mechanisms;
force-fields;
reactions in solutions;
FEP of chemical reactions;
LFER;
transition state search
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