Quantum Mechanical/Molecular Mechanical Approaches for the Investigation of Chemical Systems - Recent Developments and Advanced Applications

被引：30

作者：

Hofer, Thomas S. ^{[1
]}

de Visser, Sam P. ^{[2
]}

机构：

[1] Univ Innsbruck, Theoret Chem Div, Inst Gen Inorgan & Theoret Chem, Innsbruck, Austria

[2] Univ Manchester, Manchester Inst Biotechnol, Sch Chem Engn & Analyt Sci, Manchester, Lancs, England

来源：

FRONTIERS IN CHEMISTRY | 2018年 / 6卷

关键词：

hybrid QM/MM; ab initio methods; quantum chemisty; force fields; molecular mechanics; quantum chemistry; density functional theory; MOLECULAR-DYNAMICS SIMULATIONS; QM/MM METHODS; FORCE-FIELDS; RECENT PROGRESS; HYBRID QUANTUM; WATER; ADSORPTION; ENZYMES; CLUSTER; MODEL;

D O I：

10.3389/fchem.2018.00357

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页数：5

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