Parameterization of Highly Charged Metal Ions Using the 12-6‑4 LJ-Type Nonbonded Model in Explicit Water

Highly charged metal ions act as catalytic centers and structural elements in a broad range of chemical complexes. The nonbonded model for metal ions is extensively used in molecular simulations due to its simple form, computational speed, and transferability. We have proposed and parametrized a 12-...

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Veröffentlicht in:	The journal of physical chemistry. B 2015-01, Vol.119 (3), p.883-895
Hauptverfasser:	Li, Pengfei, Song, Lin Frank, Merz, Kenneth M
Format:	Artikel
Sprache:	eng
Schlagworte:	Charging divalent metals Electrons energy Fluid dynamics Free energy Mathematical models Metal ions Metals - chemistry Models, Molecular Nanoarchaeota - enzymology Oxidoreductases - chemistry Parametrization physical chemistry Physical simulation Protein Conformation Structural members Water - chemistry
Online-Zugang:	Volltext
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