Alchemical prediction of hydration free energies for SAMPL

Alchemical free energy methods for drug discovery: progress and challenges

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Application of Molecular Dynamics Simulations in Molecular Property Prediction. 1. Density and Heat of Vaporization

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Surveying implicit solvent models for estimating small molecule absolute hydration free energies

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The Use of Anisotropic Potentials in Modeling Water and Free Energies of Hydration

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Binding Energy Distribution Analysis Method (BEDAM) for Estimation of Protein−Ligand Binding Affinities

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Prediction of Absolute Solvation Free Energies using Molecular Dynamics Free Energy Perturbation and the OPLS Force Field

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The SAMPL2 blind prediction challenge: introduction and overview

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

(2010) Pavel V. Klimovich et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Comparison of Charge Models for Fixed-Charge Force Fields: Small Molecule Hydration Free Energies in Explicit Solvent

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Computations of Absolute Solvation Free Energies of Small Molecules Using Explicit and Implicit Solvent Model

(2009) Devleena Shivakumar et al.   Journal of Chemical Theory and Computation

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

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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†

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

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An Interpretation of the Enhancement of the Water Dipole Moment Due to the Presence of Other Water Molecules

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