Concepedia

Optimized Magnesium Force Field Parameters for Biomolecular Simulations with Accurate Solvation, Ion-Binding, and Water-Exchange Properties in SPC/E, TIP3P-fb, TIP4P/2005, TIP4P-Ew, and TIP4P-D

Kara K. Grotz, Nadine Schwierz

Journal of Chemical Theory and Computation · 2021 · 47 citations · 77 references

DOIFull text

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Concepts

Abstract

, or to predict ion binding sites in biomolecular simulations. The parameter files are freely available at https://github.com/bio-phys/optimizedMgFFs.

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