title: Mixing Atomistic and Coarse Grain Solvation Models for MD Simulations: Let WT4 Handle the Bulk.
abstract: Accurate simulation of biomolecular systems requires the consideration of solvation effects. The arrangement and dynamics of water close to a solute are strongly influenced by the solute itself. However, as the solute-solvent distance increases, the water properties tend to those of the bulk liquid. This suggests that bulk regions can be treated at a coarse grained (CG) level, while keeping the atomistic details around the solute. Since water represents about 80% of any biological system, this approach may offer a significant reduction in the computational cost of simulations without compromising atomistic details. We show here that mixing the popular SPC water model with a CG model for solvation (called WatFour) can effectively mimic the hydration, structure, and dynamics of molecular systems composed of pure water, simple electrolyte solutions, and solvated macromolecules. As a nontrivial example, we present simulations of the SNARE membrane fusion complex, a trimeric protein-protein complex embedded in a double phospholipid bilayer. Comparison with a fully atomistic reference simulation illustrates the equivalence between both approaches.
authors.affiliation: Institut Pasteur de Montevideo, Mataojo 2020, CP 11400, Uruguay.
authors.forename: Leonardo
authors.initials: L
authors.lastname: Darré
authors.affiliation: Laboratoire de Biochimie Théorique, CNRS, UPR9080, Univ Paris Diderot, Sorbonne Paris Cité. 13 rue Pierre et Marie Curie, 75005, Paris, France.|Université Pierre et Marie Curie, UPMC Sorbonne Universités, 4 place Jussieu 75005 Paris, France.
authors.forename: Alex
authors.initials: A
authors.lastname: Tek
authors.affiliation: Laboratoire de Biochimie Théorique, CNRS, UPR9080, Univ Paris Diderot, Sorbonne Paris Cité. 13 rue Pierre et Marie Curie, 75005, Paris, France.
authors.forename: Marc
authors.initials: M
authors.lastname: Baaden
authors.affiliation: Institut Pasteur de Montevideo, Mataojo 2020, CP 11400, Uruguay.
authors.forename: Sergio
authors.initials: S
authors.lastname: Pantano