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2021•Journal of Chemical Theory and ComputationOpen access

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

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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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, 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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OpenAlex reports 49 citations for this work. Citation counts describe recorded attention and do not establish research quality.

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Available abstract

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

Key concepts: Water model, Force field (fiction), Solvation, Molecular dynamics, Chemistry, Polarizability, Solvation shell, Ion

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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 — Research Paper | ScholarLens