Accurate calculations of the hydration free energies of druglike molecules using the reference interaction site model

Entropic insertion of a big sphere into a cylindrical vessel

(2010) Ken-ich Amano et al.   CHEMICAL PHYSICS LETTERS

Three-Dimensional Molecular Theory of Solvation Coupled with Molecular Dynamics in Amber

(2010) Tyler Luchko et al.   Journal of Chemical Theory and Computation

An MM/3D-RISM Approach for Ligand Binding Affinities

(2010) Samuel Genheden et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Free-Energy Analysis of Solvation with the Method of Energy Representation

(2009) Nobuyuki Matubayasi   Frontiers in Bioscience-Landmark

A highly parallelizable integral equation theory for three dimensional solvent distribution function: Application to biomolecules

(2009) Daisuke Yokogawa et al.   JOURNAL OF CHEMICAL PHYSICS

Reference interaction site model study of self-aggregating cyanine dyes

(2009) Gennady N. Chuev et al.   JOURNAL OF CHEMICAL PHYSICS

λ-Dynamics free energy simulation methods

(2009) Jennifer L. Knight et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Prediction of SAMPL-1 Hydration Free Energies Using a Continuum Electrostatics-Dispersion Model†

(2009) Traian Sulea et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Prediction of the Free Energy of Hydration of a Challenging Set of Pesticide-Like Compounds†

(2009) Andreas Klamt et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Solvation Dynamics in Polar Solvents Studied by Means of RISM/Mode-Coupling Theory

(2009) Katsura Nishiyama et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A Blind Challenge for Computational Solvation Free Energies: Introduction and Overview

(2009) J. Peter Guthrie   JOURNAL OF PHYSICAL CHEMISTRY B

Performance of SM6, SM8, and SMD on the SAMPL1 Test Set for the Prediction of Small-Molecule Solvation Free Energies

(2009) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Theoretical Study of CO Escaping Pathway in Myoglobin with the 3D-RISM Theory

(2009) Yasuomi Kiyota et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Ligand Mapping on Protein Surfaces by the 3D-RISM Theory: Toward Computational Fragment-Based Drug Design

(2009) Takashi Imai et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Why Are Some Properties More Difficult To Predict than Others? A Study of QSPR Models of Solubility, Melting Point, and Log P

(2008) Laura D. Hughes et al.   Journal of Chemical Information and Modeling

Predicting Intrinsic Aqueous Solubility by a Thermodynamic Cycle

(2008) David S. Palmer et al.   MOLECULAR PHARMACEUTICS