Fast prediction of hydration free energies for SAMPL4 blind test from a classical density functional theory

SAMPL4, a blind challenge for computational solvation free energies: the compounds considered

(2014) J. Peter Guthrie   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Efficient calculation of SAMPL4 hydration free energies using OMEGA, SZYBKI, QUACPAC, and Zap TK

(2014) Benjamin A. Ellingson et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Blind prediction of solvation free energies from the SAMPL4 challenge

(2014) David L. Mobley et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

A Site Density Functional Theory for Water: Application to Solvation of Amino Acid Side Chains

(2013) Yu Liu et al.   Journal of Chemical Theory and Computation

High-Throughput Prediction of the Hydration Free Energies of Small Molecules from a Classical Density Functional Theory

(2013) Yu Liu et al.   Journal of Physical Chemistry Letters

Continuous surface charge polarizable continuum models of solvation. I. General formalism

(2010) Giovanni Scalmani et al.   JOURNAL OF CHEMICAL PHYSICS