Assessing the accuracy of integral equation theories for nano-sized hydrophobic solutes in water

Solvation Thermodynamics of Organic Molecules by the Molecular Integral Equation Theory: Approaching Chemical Accuracy

(2015) Ekaterina L. Ratkova et al.   CHEMICAL REVIEWS

Molecular theory of solvation: Methodology summary and illustrations

(2015) Kovalenko   Condensed Matter Physics

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

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

Reference interaction site model with hydrophobicity induced density inhomogeneity: An analytical theory to compute solvation properties of large hydrophobic solutes in the mixture of polyatomic solvent molecules

(2015) Siqin Cao 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

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

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

Accurate Calculation of Solvation Free Energies in Supercritical Fluids by Fully Atomistic Simulations: Probing the Theory of Solutions in Energy Representation

(2015) Andrey I. Frolov   Journal of Chemical Theory and Computation

Long-Time-Step Molecular Dynamics through Hydrogen Mass Repartitioning

(2015) Chad W. Hopkins et al.   Journal of Chemical Theory and Computation

Correlation analysis for heat denaturation of Trp-cage miniprotein with explicit solvent

(2015) Fumitaka Kamo et al.   PROTEIN SCIENCE

Accuracy of solvation free energy calculated by hypernetted chain and Kovalenko–Hirata approximations for two-component system of Lennard-Jones liquid

(2014) Tatsuhiko Miyata et al.   CHEMICAL PHYSICS LETTERS

Improved association in a classical density functional theory for water

(2014) Eric J. Krebs 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

Ermod: Fast and versatile computation software for solvation free energy with approximate theory of solutions

(2014) Shun Sakuraba et al.   JOURNAL OF COMPUTATIONAL 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

One-dimensional self-assembly of a water soluble perylene diimide molecule by pH triggered hydrogelation

(2013) Aniket Datar et al.   CHEMICAL COMMUNICATIONS

Efficient classical density-functional theories of rigid-molecular fluids and a simplified free energy functional for liquid water

(2013) Ravishankar Sundararaman et al.   COMPUTER PHYSICS COMMUNICATIONS

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

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

A classical density-functional theory for describing water interfaces

(2013) Jessica Hughes 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

Plant Biomass Recalcitrance: Effect of Hemicellulose Composition on Nanoscale Forces that Control Cell Wall Strength

(2013) Rodrigo L. Silveira et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A modern solvation theory: quantum chemistry and statistical chemistry

(2013) Hirofumi Sato   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A computationally efficacious free-energy functional for studies of inhomogeneous liquid water

(2012) Ravishankar Sundararaman 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

Impact of chemical heterogeneity on protein self-assembly in water

(2012) S.-H. Chong et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

An improved coarse-grained model of solvation and the hydrophobic effect

(2011) Patrick Varilly et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Driving Force for Hydrophobic Interaction at Different Length Scales

(2011) Ronen Zangi   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

3D-RISM-KH molecular theory of solvation and density functional theory investigation of the role of water in the aggregation of model asphaltenes

(2011) L. M. da Costa et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Molecular theory of solvation for supramolecules and soft matter structures: application to ligand binding, ion channels, and oligomeric polyelectrolyte gelators

(2011) Andriy Kovalenko et al.   Soft Matter

End-point calculation of solvation free energy of amino-acid analogs by molecular theories of solution

(2010) Yasuhito Karino et al.   CHEMICAL PHYSICS LETTERS

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

Induced-Fit Formation of a Tetrameric Organic Capsule Consisting of Hexagram-Shaped Amphiphile Molecules

(2009) Shuichi Hiraoka et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Structural Water Drives Self-assembly of Organic Rosette Nanotubes and Holds Host Atoms in the Channel

(2009) Takeshi Yamazaki et al.   CHEMPHYSCHEM

Free-Energy Analysis of Solvation with the Method of Energy Representation

(2009) Nobuyuki Matubayasi   Frontiers in Bioscience-Landmark

One-Dimensional Self-Assembly of Planar π-Conjugated Molecules: Adaptable Building Blocks for Organic Nanodevices

(2008) Ling Zang et al.   ACCOUNTS OF CHEMICAL RESEARCH

Closed-form expressions of the chemical potential for integral equation closures with certain bridge functions

(2008) Stefan M. Kast et al.   JOURNAL OF CHEMICAL PHYSICS

Free-energy analysis of the molecular binding into lipid membrane with the method of energy representation

(2008) Nobuyuki Matubayasi et al.   JOURNAL OF CHEMICAL PHYSICS

Integral Equation Study of the Hydrophobic Interaction between Graphene Plates

(2008) Jesse J. Howard et al.   Journal of Chemical Theory and Computation

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

(2008) Berk Hess et al.   Journal of Chemical Theory and Computation

Temperature Dependence of Dimerization and Dewetting of Large-Scale Hydrophobes: A Molecular Dynamics Study

(2008) Ronen Zangi et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A Self-Assembled Organic Capsule Formed from the Union of Six Hexagram-Shaped Amphiphile Molecules

(2008) Shuichi Hiraoka et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY