Improving the Q2MM Method for Transition State Force Field Modeling
Improving the Q2MM Method for Transition State Force Field Modeling
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DOI：
10.1002/jcc.23797
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发表时间：
2015-02-05
影响因子：
3
通讯作者：
Norrby, Per-Ola
中科院分区：
文献类型：
--
作者：
Lime, Elaine;Norrby, Per-Ola
用于将量子力学过渡态 (TS) 转换为分子力学最小值的量子到分子力学方法 (Q2MM) 已进行修改，以适合自然反应模式特征值。由此产生的力场可以更好地表示 TS 处的能量曲率，但可能会对空间相互作用给出错误的响应。讨论了在接近自然 TS 力场的同时解决此问题的方法。 (c) 2014 年 Wiley 期刊公司。
The Quantum-to-molecular mechanics method (Q2MM) for converting quantum mechanical transition states (TSs) to molecular mechanical minima has been modified to allow a fit to the natural reaction mode eigenvalue. The resulting force field gives an improved representation of the energy curvature at the TS, but can potentially give false responses to steric interactions. Ways to address this problem while staying close to the natural TS force field are discussed. (c) 2014 Wiley Periodicals, Inc.