Streamlining and Optimizing Strategies of Electrostatic Parameterization

Accurate characterization of electrostatic interactions is crucial in molecular simulation. Various methods and programs have been developed to obtain electrostatic parameters for additive or polarizable models to replicate electrostatic properties obtained from experimental measurements or theoreti...

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Veröffentlicht in:	Journal of chemical theory and computation 2023-09, Vol.19 (18), p.6353-6365
Hauptverfasser:	Zhu, Qiang, Wu, Yongxian, Zhao, Shiji, Cieplak, Piotr, Duan, Yong, Luo, Ray
Format:	Artikel
Sprache:	eng
Schlagworte:	Density functional theory Dipoles Molecular Mechanics Multipoles Optimization Parameterization Quantum mechanics Streamlining Wave functions
Online-Zugang:	Volltext
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