original ) (raw )Theoretical studies on the effects of methods and parameterization on the calculated free energy of hydration for small molecules
Giuliano Alagona
International Journal of Quantum Chemistry, 2004
View PDFchevron_right
Small Molecule Hydration Free Energies in Explicit Solvent An Extensive Test of Fixed-Charge Atomistic Simulations
Ken Dill
View PDFchevron_right
Accuracy of free energies of hydration using CM1 and CM3 atomic charges
Patricia Tirado , Marina Udier-blagovic , Shoshannah Pearlman
Journal of Computational Chemistry, 2004
View PDFchevron_right
Predictions of Hydration Free Energies from All-Atom Molecular Dynamics Simulations †
Ken Dill , David Mobley
The Journal of Physical Chemistry B, 2009
View PDFchevron_right
Hydrophobic hydration: a free energy perturbation study
Chandra Keshav Kumar Singh
Journal of the American Chemical Society, 1989
View PDFchevron_right
Comparison of Charge Models for Fixed-Charge Force Fields Small-Molecule Hydration Free Energies in Explicit Solvent
Ken Dill
View PDFchevron_right
Relative Free Energies for Hydration of Monovalent Ions from QM and QM:MM Simulations
Benoit Roux
View PDFchevron_right
Computation of hydration free energies of organic solutes with an implicit water model
I. Leontyev
Journal of Computational Chemistry, 2006
View PDFchevron_right
Hydration Free Energies of Organic Molecules in the FreeSolv Database Calculated with Polarized Atom In Molecules Atomic Charges and the GAFF Force Field
maximiliano riquelme
2018
View PDFchevron_right
Multipole electrostatics in hydration free energy calculations
Pengyu Ren
Journal of Computational Chemistry, 2011
View PDFchevron_right
A Comparison of Perturbation Methods and Poisson-Boltzmann Electrostatics Calculations for Estimation of Relative Solvation Free Energies
Todd Ewing
The Journal of Physical Chemistry, 1994
View PDFchevron_right
Improved estimates for hydration free energy obtained by the reference interaction site model
Maxim Fedorov
Chemical Physics Letters, 2007
View PDFchevron_right
Hydration free energies and solvation structures with molecular density functional theory in the hypernetted chain approximation
Daniel Borgis
The Journal of Chemical Physics, 2020
View PDFchevron_right
Free Energy of Ionic Hydration
Angel Garcia
The Journal of Physical Chemistry, 1996
View PDFchevron_right
Revised charge equilibration parameters for more accurate hydration free energies of alkanes
Sandeep Patel
Chemical Physics Letters, 2010
View PDFchevron_right
An efficient protocol for obtaining accurate hydration free energies using quantum chemistry and reweighting from molecular dynamics simulations
Yihan Shao
Bioorganic & Medicinal Chemistry, 2016
View PDFchevron_right
Ab Initio Molecular Dynamics Calculations of Ion Hydration Free Energies
Kevin Leung
The Journal of chemical …, 2009
View PDFchevron_right
Continuum model calculations of solvation free energies: accurate evaluation of electrostatic contributions
V Mohan
The Journal of Physical Chemistry, 1992
View PDFchevron_right
Analysis of Coupling Schemes in Free Energy Simulations: A Unified Description of Nonbonded Contributions to Solvation Free Energies
Annick Dejaegere
The Journal of Physical Chemistry
View PDFchevron_right
Computation of Hydration Free Energies Using the Multiple Environment Single System Quantum Mechanical/Molecular Mechanical (MESS-QM/MM) Method
Yihan Shao
Journal of chemical theory and computation, 2015
View PDFchevron_right
Predicting hydration Gibbs energies of alkyl-aromatics using molecular simulation: a comparison of current force fields and the development of a new parameter set for accurate solvation data
José R. B. Gomes
2011
View PDFchevron_right
Parameterization of the hydration free energy computations for organic solutes in the framework of the implicit solvent model with the nonuniform dielectric function
M. Basilevsky
2013
View PDFchevron_right
Dominant Solvation Effects from the Primary Shell of Hydration Approximation for Molecular Dynamics Simulations
Benoit Roux
View PDFchevron_right
Free energy of ion hydration: Interface susceptibility and scaling with the ion size
Mohammadhasan Dinpajooh
The Journal of Chemical Physics, 2015
View PDFchevron_right
Prediction of hydration free energies for the SAMPL4 diverse set of compounds using molecular dynamics simulations with the OPLS-AA force field
Oliver Beckstein
Journal of Computer-Aided Molecular Design, 2014
View PDFchevron_right
High-Throughput Prediction of the Hydration Free Energies of Small Molecules from a Classical Density Functional Theory
Jia Fu
The Journal of Physical Chemistry Letters, 2013
View PDFchevron_right
MST Continuum Study of the Hydration Free Energies of Monovalent Ionic Species
Javier Luque , Modesto Orozco
The Journal of Physical Chemistry B, 2005
View PDFchevron_right
Hydration free energy of water
lawrence pratt
The Journal of Physical Chemistry, 1995
View PDFchevron_right
Computations of Absolute Solvation Free Energies of Small Molecules Using Explicit and Implicit Solvent Model
Benoit Roux
View PDFchevron_right
Atomic Radii for Continuum Electrostatics Calculations Based on Molecular Dynamics Free Energy Simulations2
Benoit Roux
View PDFchevron_right
Free energies and structures of hydrated cations, based on effective pair potentials
Alessandro Tani , Maurizio Persico
Chemical Physics, 1995
View PDFchevron_right
Calculated Hydration Free Energies of Small Organic Molecules Using a Nonlinear Dielectric Continuum Model
Rickard Casemyr , Olle Edholm
The Journal of Physical Chemistry B, 2002
View PDFchevron_right
Field-Extremum Model for Short-Range Contributions to Hydration Free Energy
Anna Pomogaeva
Journal of Chemical Theory and Computation, 2011
View PDFchevron_right