Another Coarse Grain Model for Aqueous Solvation: WAT FOUR?
By L. Darré, Matías R. Machado, P. Dans, F. Herrera, S. Pantano. 2010
125 citations recorded by the source corpus.
Biological processes occur on space and time scales that are often unreachable for fully atomistic simulations. Therefore, simplified or coarse grain (CG) models for the theoretical study of these systems are frequently used. In this context, the accurate description of solvation properties remains an important and challenging field. In the present work, we report a new CG model based on the transient tetrahedral structures observed in pure water. Our representation lumps approximately 11 WATer molecules into FOUR tetrahedrally interconnected beads, hence the name WAT FOUR (WT4). Each bead carries a partial charge allowing the model to explicitly consider long-range electrostatics, generating its own dielectric permittivity and obviating the shortcomings of a uniform dielectric constant. We obtained a good representation of the aqueous environment for most biologically relevant temperature conditions in the range from 278 to 328 K. The model is applied to solvate simple CG electrolytes developed in this w...
Subfields: Atomic and Molecular Physics, and Optics, Molecular Biology, Physical and Theoretical Chemistry
View Paper: https://www.semanticscholar.org/paper/87a6762ab9f454a0a696463357d1e43b7d9d4555
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Citations in the corpus
- Self-diffusion coefficient of bulk and confined water: a critical review of classical molecular simulation studies (2018, background): “[136] presented the WT4 potential, in which four interconnected beads in a tetrahedral conformation carry an explicit partial charge.”