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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Calibration of the Quantum/Classical Hamiltonian in Semiemirical QM/MM AM1 and PM3 Methods
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Calibration of the Quantum/Classical Hamiltonian in Semiemirical QM/MM AM1 and PM3 Methods

机译：用半弹性QM / MM AM1和PM3方法校正量子/经典哈密顿量

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摘要

We report a theoretical study on the calibration of the semiempirical quantum mechical/molecular melchanical (QM/MM) Hamiltonian for the interaction of a series of functional groups with a TIP3P water molecule. Both AM1 and PM3 methods are employed to describe the quantum mechanical groups, which include neutral and charged molecules. Following most of the current QM/MM formalisms, the QM/MM Hamiltonian is built up by combining an electrostatic term and a van der Waals 6-12 potential. Owing to the lack of a precise definition of the electrostatic potential in semiempirical methods, various expressions for determining such an electrostatic energy between QM and MM subsystems have been cosidered. Likewise, the van der Waals parameters have been optimized to reproduce equilibrium geometries and interaction energies for selected complexes computed at the B3LYP level. Comparison is made with other sets of van der Waals parameters reported in the literature. The results reveal the extreme sensitivity of the van der Waals parameters to the QM/MM formalism and parameterization details, which makes it necessary to verify their transferability between different semiempirical QM/MM methods.
机译：我们报告了有关一系列官能团与TIP3P水分子相互作用的半经验量子力学/分子机械（QM / MM）哈密顿量校准的理论研究。 AM1和PM3方法均用于描述量子力学基团，包括中性和带电分子。遵循当前大多数QM / MM形式主义，通过组合静电项和范德华力6-12势来建立QM / MM哈密顿量。由于在半经验方法中缺少对静电势的精确定义，因此已经考虑了各种用于确定QM和MM子系统之间的静电能的表达式。同样，对范德华参数进行了优化，以针对在B3LYP水平上计算出的选定配合物，再现平衡几何构型和相互作用能。与文献中报道的其他范德华参数集进行了比较。结果揭示了范德华参数对QM / MM形式主义和参数化细节的极端敏感性，这使得有必要验证它们在不同的半经验QM / MM方法之间的可移植性。

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