August 7, 2012

Dual Resolution AA-CG solvation

The accurate simulation of biomolecular systems requires the consideration of solvation effects.
The arrangement and dynamics of water close to the solute is strongly perturbed while, 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 detail around the solute. Since water represents about 80% of any biological system, this approach may comport a significant reduction in the computational cost of simulations without compromising atomistic details.

We have developed a dual resolution approach to mix the popular SPC water model with a CG model for solvation (called WatFour or WT4). 


This simulation scheme can effectively mimic the hydration, structure and dynamics of molecular systems composed of pure water, simple electrolyte’s solutions and solvated macromolecules, but treating bulk water at the CG level.