Hydration free energies and solvation structures with molecular density functional theory in the hypernetted chain approximation

Predicting site-binding modes of ions and water to nucleic acids using molecular solvation theory

(2019) George M. Giambasu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Performance of 3D-RISM-KH in Predicting Hydration Free Energy: Effect of Solute Parameters

(2019) Dipankar Roy et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Non-equilibrium hybrid insertion/extraction through the 4th dimension in grand-canonical simulation

(2019) Luc Belloni   JOURNAL OF CHEMICAL PHYSICS

A molecular reconstruction approach to site-based 3D-RISM and comparison to GIST hydration thermodynamic maps in an enzyme active site

(2019) Crystal Nguyen et al.   PLoS One

Better Than Counting: Density Profiles from Force Sampling

(2018) Daniel de las Heras et al.   PHYSICAL REVIEW LETTERS

Approaches for Calculating Solvation Free Energies and Enthalpies Demonstrated with an Update of the FreeSolv Database

(2017) Guilherme Duarte Ramos Matos et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Exact molecular direct, cavity, and bridge functions in water system

(2017) Luc Belloni   JOURNAL OF CHEMICAL PHYSICS

Finite-size corrections in simulation of dipolar fluids

(2017) Luc Belloni et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient molecular density functional theory using generalized spherical harmonics expansions

(2017) Lu Ding et al.   JOURNAL OF CHEMICAL PHYSICS

SAMPL5: 3D-RISM partition coefficient calculations with partial molar volume corrections and solute conformational sampling

(2016) Tyler Luchko et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Predicting Solvation Free Energies Using Parameter-Free Solvent Models

(2016) Maksim Misin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Hydration Free Energies of Molecular Ions from Theory and Simulation

(2016) Maksim Misin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Small molecule hydration energy and entropy from 3D-RISM

(2016) J Johnson et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

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

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

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

(2015) Volodymyr Sergiievskyi et al.   JOURNAL OF CHEMICAL PHYSICS

A Cavity Corrected 3D-RISM Functional for Accurate Solvation Free Energies

(2014) Jean-François Truchon et al.   Journal of Chemical Theory and Computation

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

Efficient full Newton–Raphson technique for the solution of molecular integral equations – example of the SPC/E water-like system

(2014) Luc Belloni et al.   MOLECULAR PHYSICS

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

A morphometric approach for the accurate solvation thermodynamics of proteins and ligands

(2013) Yuichi Harano et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Analysis of Biomolecular Solvation Sites by 3D-RISM Theory

(2013) Daniel J. Sindhikara et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

Computation of pair distribution functions and three-dimensional densities with a reduced variance principle

(2013) Daniel Borgis et al.   MOLECULAR PHYSICS

Bridge function for the dipolar fluid from simulation

(2012) Joël Puibasset et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Molecular Density Functional Theory: Application to Solvation and Electron-Transfer Thermodynamics in Polar Solvents

(2012) Daniel Borgis et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Molecular density functional theory of solvation: From polar solvents to water

(2011) Shuangliang Zhao et al.   JOURNAL OF CHEMICAL PHYSICS

Evaluation of protein-ligand binding free energy focused on its entropic components

(2011) Shuntaro Chiba et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Correction to “New Theoretical Method for Rapid Prediction of Solvation Free Energy in Water”

(2011) Shuangliang Zhao et al.   JOURNAL OF PHYSICAL CHEMISTRY B

New Theoretical Method for Rapid Prediction of Solvation Free Energy in Water

(2011) Shuangliang Zhao 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

AQUASOL: An efficient solver for the dipolar Poisson–Boltzmann–Langevin equation

(2010) Patrice Koehl et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Calculation of Local Water Densities in Biological Systems: A Comparison of Molecular Dynamics Simulations and the 3D-RISM-KH Molecular Theory of Solvation

(2010) Martin C. Stumpe 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

Fundamental measure theory for hard-sphere mixtures: a review

(2010) Roland Roth   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

Rational design of ion force fields based on thermodynamic solvation properties

(2009) Dominik Horinek et al.   JOURNAL OF CHEMICAL PHYSICS

Statistically optimal analysis of samples from multiple equilibrium states

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

Molecular Recognition in Biomolecules Studied by Statistical-Mechanical Integral-Equation Theory of Liquids

(2008) Norio Yoshida et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Role of the Active-Site Solvent in the Thermodynamics of Factor Xa Ligand Binding

(2008) Robert Abel et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY