Towards improved force fields: III. Polarization through modified atomic charges
Towards improved force fields: III. Polarization through modified atomic charges
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改善力场：III。
DOI：
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发表时间：
1999
影响因子：
3
通讯作者：
C. Reynolds
中科院分区：
文献类型：
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作者：
P. Winn;G. Ferenczy;C. Reynolds
提出了一种将原子中心的感应偶极子表示为原子及其邻近原子上的一组感应电荷的方法来模拟极化。该方法是基于早期从分布多极分析中获得原子电荷的工作（P. J. Winn et al., J Phys Chem a 1997,101,5437； G. G. Ferenczy, J Comput Chem 1991,12, 913）。该方法已应用于水二聚体、水三聚体、甲醛-水配合物、甲醇配合物和DNA碱基对。与Hartree-Fock计算相比，诱导电荷可以很好地定性和定量地描述各种合作和反合作氢键体系。重要的是，已经表明，当感生电荷（或感生偶极子）模型用于较大的分子时，需要对潜在的静电进行修正项。©1999 John Wiley & Sons, Inc. [J] .计算机化学20:704 - 712,1999
A method of modeling polarization by representing an atomic‐centered induced dipole as a set of induced charges on the atom and its immediate neighbors is presented. The method is based on earlier work on deriving atomic charges from a distributed multipole analysis (P. J. Winn et al., J Phys Chem A 1997, 101, 5437; G. G. Ferenczy, J Comput Chem 1991, 12, 913). The method has been applied to the water dimer, water trimers, formaldehyde–water complexes, methanol complexes, and DNA basepairs. It was found that the induced charges described the various cooperative and anticooperative hydrogen bonding systems well, both qualitatively and quantitatively (as compared with Hartree–Fock calculations). Importantly, it has been shown that, when an induced charge (or induced dipole) model is used for larger molecules, a correction term is required for the underlying electrostatics. ©1999 John Wiley & Sons, Inc. J Comput Chem 20: 704–712, 1999