Solvation free-energy pressure corrections in the three dimensional reference interaction site model

Molecular density functional theory for water with liquid-gas coexistence and correct pressure

(2015) Guillaume Jeanmairet et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Accurate hydration free energies at a wide range of temperatures from 3D-RISM

(2015) Maksim Misin et al.   JOURNAL OF CHEMICAL PHYSICS

Thermodynamic-Ensemble Independence of Solvation Free Energy

(2015) Song-Ho Chong et al.   Journal of Chemical Theory and Computation

Uranyl solvation by a reference interaction site model

(2015) Bo Li et al.   Computational and Theoretical Chemistry

Fast Computation of Solvation Free Energies with Molecular Density Functional Theory: Thermodynamic-Ensemble Partial Molar Volume Corrections

(2014) Volodymyr P. Sergiievskyi et al.   Journal of Physical Chemistry Letters

Molecular density functional theory of water describing hydrophobicity at short and long length scales

(2013) Guillaume Jeanmairet et al.   JOURNAL OF CHEMICAL PHYSICS

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

Molecular Density Functional Theory of Water

(2013) Guillaume Jeanmairet et al.   Journal of Physical Chemistry Letters

Scalar fundamental measure theory for hard spheres in three dimensions: Application to hydrophobic solvation

(2012) Maximilien Levesque et al.   JOURNAL OF CHEMICAL PHYSICS

3DRISM Multigrid Algorithm for Fast Solvation Free Energy Calculations

(2012) Volodymyr P. Sergiievskyi et al.   Journal of Chemical Theory and Computation

In Silico Screening of Bioactive and Biomimetic Solutes Using Molecular Integral Equation Theory

(2011) David S. Palmer et al.   CURRENT PHARMACEUTICAL DESIGN

Hydration Thermodynamics Using the Reference Interaction Site Model: Speed or Accuracy?

(2011) Andrey I. Frolov et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Toward a Universal Model To Calculate the Solvation Thermodynamics of Druglike Molecules: The Importance of New Experimental Databases

(2011) David S. Palmer et al.   MOLECULAR PHARMACEUTICS

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

(2010) David S. Palmer et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular Dynamics Simulation Study of Water Surfaces: Comparison of Flexible Water Models

(2010) Pak K. Yuet et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Towards a universal method for calculating hydration free energies: a 3D reference interaction site model with partial molar volume correction

(2010) David S Palmer et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Classical density functional theory of solvation in molecular solvents: Angular grid implementation

(2009) Lionel Gendre et al.   CHEMICAL PHYSICS LETTERS

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