Implicit solvation is a critical tool in molecular simulations of biomolecular systems.  By averaging out solvent degrees of freedom, such approaches can efficiently assess the solvation free energies of systems that are intractable for detailed explicit simulations.  Ensuring accurate  estimates of such solvation free energies requires continued assessment and improvement, and this motivated our recent work on applying the physics of explicit water solvation in an efficient implicit manner.  Here, we outline our semi-explicit assembly approach to solvation and discuss how it can provide added insight in the solvation of biomolecular systems.  This discussion includes details on recent efforts using it to image solvation thermodynamics, applying it in molecular dynamics simulations, and modeling peptide and protein systems.

Implicit solvation of biomolecules guided by explicit solvent physics

244th National Meeting (2012)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.