Determination of Alkali and Halide Monovalent Ion Parameters for Use in Explicitly Solvated Biomolecular Simulations
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Summary
These efforts to build better models of the monovalent ions within the pairwise Coulombic and 6-12 Lennard-Jones framework are described, where the models are tuned to balance crystal and solution properties in Ewald simulations with specific choices of well-known water models.
- Type
- article
- Published
- 2008-07-02
- Cited by
- 3,257
- References
- 196
- Access
- Open access
- OpenAlex
- https://openalex.org/W1981225934
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:11333546
Keywords
Polarizability, Chemical physics, Chemistry, Molecular dynamics, Ion
References
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- Reply to comment on "transferability of ion models"
- Molecular simulation of LiCl aqueous solutions
- Free Energy of Ionic Hydration
- Similarities and differences in interaction of K+ and Na+ with condensed ordered DNA. A molecular dynamics computer simulation study
- Atomistic nature of NaCl nucleation at the solid-liquid interface.
- Molecular dynamics simulations highlight the structural differences among DNA: DNA, RNA:RNA, and DNA:RNA hybrid duplexes
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- Structure and dynamics of aqueous solutions from PBE-based first-principles molecular dynamics simulations.
- Water-Tryptophan Interactions: Lone-pair⋅⋅⋅π or O-H⋅⋅⋅π? Molecular Dynamics Simulations of β-Galactosidase Suggest that Both Modes Can Co-exist.
- Assigning crystallographic electron densities with free energy calculations—The case of the fluoride channel Fluc
- A simulation study of homogeneous ice nucleation in supercooled salty water.
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