Spatial Decomposition of Translational Water-Water Correlation Entropy in Binding Pockets.

ABSTRACT: A number of computational tools available today compute the thermodynamic properties of water at surfaces and in binding pockets by using inhomogeneous solvation theory (IST) to analyze explicit-solvent simulations. Such methods enable qualitative spatial mappings of both energy and entropy around a solute of interest and can also be applied quantitatively. However, the entropy estimates of existing methods have, to date, been almost entirely limited to the first-order terms in the IST's entropy expansion. These first-order terms account for localization and orientation of water molecules in the field of the solute but not for the modification of water-water correlations by the solute. Here, we present an extension of the Grid Inhomogeneous Solvation Theory (GIST) approach which accounts f

SUBMITTER: Nguyen CN 

PROVIDER: S-EPMC4819442 | biostudies-literature | 2016 Jan

REPOSITORIES: biostudies-literature