A site density functional theory for water: Application to solvation of amino acid side chains
We report a site density functional theory (SDFT) based on the conventional atomistic
models of water and the universality ansatz of the bridge functional. The excess Helmholtz …
models of water and the universality ansatz of the bridge functional. The excess Helmholtz …
A solvation‐free‐energy functional: A reference‐modified density functional formulation
T Sumi, A Mitsutake, Y Maruyama - Journal of computational …, 2015 - Wiley Online Library
The three‐dimensional reference interaction site model (3D‐RISM) theory, which is one of
the most applicable integral equation theories for molecular liquids, overestimates the …
the most applicable integral equation theories for molecular liquids, overestimates the …
New theoretical method for rapid prediction of solvation free energy in water
We present a new theoretical method for rapid calculation of the solvation free energy in
water by combining molecular simulation and the classical density functional theory (DFT) …
water by combining molecular simulation and the classical density functional theory (DFT) …
Accurate prediction of hydration free energies and solvation structures using molecular density functional theory with a simple bridge functional
D Borgis, S Luukkonen, L Belloni… - The Journal of Chemical …, 2021 - pubs.aip.org
This paper assesses the ability of molecular density functional theory to predict efficiently
and accurately the hydration free energies of molecular solutes and the surrounding …
and accurately the hydration free energies of molecular solutes and the surrounding …
Molecular density functional theory of solvation: From polar solvents to water
S Zhao, R Ramirez, R Vuilleumier… - The Journal of chemical …, 2011 - pubs.aip.org
A classical density functional theory approach to solvation in molecular solvent is presented.
The solvation properties of an arbitrary solute in a given solvent, both described by a …
The solvation properties of an arbitrary solute in a given solvent, both described by a …
Comparison of tetrahedral order, liquid state anomalies, and hydration behavior of mTIP3P and TIP4P water models
The relationship between local tetrahedral order, tagged particle potential energy, and
coordination number is studied for mTIP3P and TIP4P models of water in the bulk as well as …
coordination number is studied for mTIP3P and TIP4P models of water in the bulk as well as …
Solvation free energies of amino acid side chain analogs for common molecular mechanics water models
Quantitative free energy computation involves both using a model that is sufficiently faithful
to the experimental system under study (accuracy) and establishing statistically meaningful …
to the experimental system under study (accuracy) and establishing statistically meaningful …
Hydration free energies and solvation structures with molecular density functional theory in the hypernetted chain approximation
S Luukkonen, M Levesque, L Belloni… - The Journal of Chemical …, 2020 - pubs.aip.org
The capability of molecular density functional theory in its lowest, second-order
approximation, equivalent to the hypernetted chain approximation in integral equations, to …
approximation, equivalent to the hypernetted chain approximation in integral equations, to …
Universal solvation models
This chapter presents an overview of the SM5 suite of universal solvation models for
computing free energies of solvation in water and nonaqueous solvents. After a general …
computing free energies of solvation in water and nonaqueous solvents. After a general …
High-throughput prediction of the hydration free energies of small molecules from a classical density functional theory
The classical density functional theory (DFT) is proposed as an efficient computational tool
for high-throughput prediction of the solvation free energies of small molecules in liquid …
for high-throughput prediction of the solvation free energies of small molecules in liquid …