Ontology highlight
ABSTRACT:
SUBMITTER: Truchon JF
PROVIDER: S-EPMC3953892 | biostudies-other | 2014 Mar
REPOSITORIES: biostudies-other
Truchon Jean-François JF Pettitt B Montgomery BM Labute Paul P
Journal of chemical theory and computation 20140114 3
We show that an Ng bridge function modified version of the three-dimensional reference interaction site model (3D-RISM-NgB) solvation free energy method can accurately predict the hydration free energy (HFE) of a set of 504 organic molecules. To achieve this, a single unique constant parameter was adjusted to the computed HFE of single atom Lennard-Jones solutes. It is shown that 3D-RISM is relatively accurate at predicting the electrostatic component of the HFE without correction but requires a ...[more]