Predicting hydration free energies using all-atom molecular dynamics simulations and multiple starting conformations

Small Molecule Hydration Free Energies in Explicit Solvent: An Extensive Test of Fixed-Charge Atomistic Simulations

(2009) David L. Mobley et al.   Journal of Chemical Theory and Computation

Predicting Ligand Binding Affinity with Alchemical Free Energy Methods in a Polar Model Binding Site

(2009) Sarah E. Boyce et al.   JOURNAL OF MOLECULAR BIOLOGY

The SAMP1 Solvation Challenge: Further Lessons Regarding the Pitfalls of Parametrization†

(2009) Anthony Nicholls et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

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

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

Predictions of Hydration Free Energies from All-Atom Molecular Dynamics Simulations†

(2009) David L. Mobley et al.   JOURNAL OF PHYSICAL CHEMISTRY B

DFT study of the hydrogen bond strength and IR spectra of formic, oxalic, glyoxylic and pyruvic acids in vacuum, acetone and water solution

(2009) Giuseppe Buemi   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

Solubility Challenge: Can You Predict Solubilities of 32 Molecules Using a Database of 100 Reliable Measurements?

(2008) Antonio Llinàs et al.   Journal of Chemical Information and Modeling

Statistically optimal analysis of samples from multiple equilibrium states

(2008) Michael R. Shirts et al.   JOURNAL OF CHEMICAL PHYSICS

Predicting Small-Molecule Solvation Free Energies: An Informal Blind Test for Computational Chemistry

(2008) Anthony Nicholls et al.   JOURNAL OF MEDICINAL CHEMISTRY

Charge Asymmetries in Hydration of Polar Solutes

(2008) David L. Mobley et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Treating Entropy and Conformational Changes in Implicit Solvent Simulations of Small Molecules

(2008) David L. Mobley et al.   JOURNAL OF PHYSICAL CHEMISTRY B