The effective fragment potential method: A QM-based MM approach to modeling environmental effects in chemistry
The effective fragment potential method: A QM-based MM approach to modeling environmental effects in chemistry
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DOI：
10.1021/jp002747h
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发表时间：
2001-01-18
影响因子：
2.9
通讯作者：
Stevens, WJ
中科院分区：
文献类型：
--
作者：
Gordon, MS;Freitag, MA;Stevens, WJ
本文描述了有效片段电位（EFP）方法，并通过几个应用说明了它的能力。最初的方法EFP1主要用于描述水溶液，通过从头算哈密顿量中的单电子项表示库仑、感应和排斥相互作用。用水团簇、Menshutkin反应和甘氨酸中性/两性离子平衡证明了完全从头计算和实验的一致性。最近，该模型得到了扩展，使其可以处理任何溶剂，以及共价键之间更困难的连接。
The effective fragment potential (EFP) method is described and its capabilities illustrated using several applications, The original method, EFP1, was primarily developed to describe aqueous solvation, by representing Coulombic, induction and repulsive interactions via one-electron terms in the ab initio Hamiltonian. It is demonstrated, using water clusters, the Menshutkin reaction and the glycine neutral/zwitterion equilibrium, that agreement with both fully ab initio calculations and experiment are excellent. More recently, the model has been extended so that it can treat any solvent, as well as more difficult links across covalent bonds.