Predicting hydration free energies of polychlorinated aromatic compounds from the SAMPL-3 data set with FiSH and LIE models

Combination of RISM and Cheminformatics for Efficient Predictions of Hydration Free Energy of Polyfragment Molecules: Application to a Set of Organic Pollutants

(2011) Ekaterina L. Ratkova et al.   Journal of Chemical Theory and Computation

Modeling aqueous solvation with semi-explicit assembly

(2011) C. J. Fennell et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Rapid Prediction of Solvation Free Energy. 1. An Extensive Test of Linear Interaction Energy (LIE)

(2010) Traian Sulea et al.   Journal of Chemical Theory and Computation

Rapid Prediction of Solvation Free Energy. 2. The First-Shell Hydration (FiSH) Continuum Model

(2010) Christopher R. Corbeil et al.   Journal of Chemical Theory and Computation

How Can Hydrophobic Association Be Enthalpy Driven?

(2010) Piotr Setny et al.   Journal of Chemical Theory and Computation

Rapid prediction of solvation free energy. 3. Application to the SAMPL2 challenge

(2010) Enrico O. Purisima et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

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

Water in Cavity−Ligand Recognition

(2010) Riccardo Baron et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Interfaces and hydrophobic interactions in receptor-ligand systems: A level-set variational implicit solvent approach

(2009) Li-Tien Cheng et al.   JOURNAL OF CHEMICAL PHYSICS

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

Restoring Charge Asymmetry in Continuum Electrostatics Calculations of Hydration Free Energies

(2009) Enrico O. Purisima et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Ion Pairing in Molecular Simulations of Aqueous Alkali Halide Solutions

(2009) Christopher J. Fennell et al.   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

Oil/Water Transfer Is Partly Driven by Molecular Shape, Not Just Size

(2009) Christopher J. Fennell et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Recent advances in implicit solvent-based methods for biomolecular simulations

(2008) Jianhan Chen et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

Charge Asymmetries in Hydration of Polar Solutes

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