Hydration Properties and Solvent Effects for All-Atom Solutes in Polarizable Coarse-Grained Water.

ABSTRACT: Due to the importance of water in chemical and biological systems, a coarse-grained representation of the solvent can greatly simplify the description of the system while retaining key thermodynamic properties of the medium. A multiscale solvation model that couples all-atom solutes and polarizable Martini coarse-grained water (AAX/CGS) is developed to reproduce free energies of hydration of organic solutes. Using Monte Carlo/free energy perturbation (MC/FEP) calculations, results from multiscale and all-atom simulations are compared. Improved accuracy is obtained with the AAX/CGS approach for hydrophobic and sulfur- or halogen-containing solutes, but larger deviations are found for polar solute molecules where hydrogen bonding is featured. Furthermore, solvent effects on conformational an

SUBMITTER: Yan XC 

PROVIDER: S-EPMC5816953 | biostudies-literature | 2016 Aug

REPOSITORIES: biostudies-literature