General Charge Transfer Dipole Model for AMOEBA-Like Force Fields

The development of highly accurate force fields is always an importance aspect in molecular modeling. In this work, we introduce a general damping-based charge transfer dipole (D-CTD) model to describe the charge transfer energy and the corresponding charge flow for H, C, N, O, P, S, F, Cl, and Br e...

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Veröffentlicht in:	Journal of chemical theory and computation 2023-05, Vol.19 (9), p.2518-2534
Hauptverfasser:	Wang, Wei, Yan, Dengjie, Cai, Yao, Xu, Dingguo, Ma, Jianyi, Wang, Qiantao
Format:	Artikel
Sprache:	eng
Schlagworte:	Amoeba Calcium ions Charge transfer Damping Dipole moments Electric fields Electrostatics Fluid dynamics Model accuracy Molecular Mechanics Physical simulation Sodium System effectiveness
Online-Zugang:	Volltext
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