Automatic parametrization of non-polar implicit solvent models for the blind prediction of solvation free energies

Parameter optimization in differential geometry based solvation models

(2015) Bao Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Ion Counting from Explicit-Solvent Simulations and 3D-RISM

(2014) George M. Giambaşu et al.   BIOPHYSICAL JOURNAL

SAMPL4, a blind challenge for computational solvation free energies: the compounds considered

(2014) J. Peter Guthrie   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Prediction of free energies of hydration with COSMO-RS on the SAMPL4 data set

(2014) Jens Reinisch et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

FreeSolv: a database of experimental and calculated hydration free energies, with input files

(2014) David L. Mobley et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Fast prediction of hydration free energies for SAMPL4 blind test from a classical density functional theory

(2014) Jia Fu et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Blind prediction of solvation free energies from the SAMPL4 challenge

(2014) David L. Mobley et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Variational approach for nonpolar solvation analysis

(2012) Zhan Chen et al.   JOURNAL OF CHEMICAL PHYSICS

The SAMPL3 blind prediction challenge: transfer energy overview

(2012) Matthew T. Geballe et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Differential geometry based solvation model. III. Quantum formulation

(2011) Zhan Chen et al.   JOURNAL OF CHEMICAL PHYSICS

Testing the semi-explicit assembly solvation model in the SAMPL3 community blind test

(2011) Charles W. Kehoe et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Alchemical prediction of hydration free energies for SAMPL

(2011) David L. Mobley et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Differential geometry based solvation model II: Lagrangian formulation

(2011) Zhan Chen et al.   JOURNAL OF MATHEMATICAL BIOLOGY

Differential Geometry Based Multiscale Models

(2010) Guo-Wei Wei   BULLETIN OF MATHEMATICAL BIOLOGY

Prediction of Absolute Solvation Free Energies using Molecular Dynamics Free Energy Perturbation and the OPLS Force Field

(2010) Devleena Shivakumar et al.   Journal of Chemical Theory and Computation

MIBPB: A software package for electrostatic analysis

(2010) Duan Chen et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Differential geometry based solvation model I: Eulerian formulation

(2010) Zhan Chen et al.   JOURNAL OF COMPUTATIONAL PHYSICS

The SAMPL2 blind prediction challenge: introduction and overview

(2010) Matthew T. Geballe et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Predicting hydration free energies using all-atom molecular dynamics simulations and multiple starting conformations

(2010) Pavel V. Klimovich et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

An Accurate Prediction of Hydration Free Energies by Combination of Molecular Integral Equations Theory with Structural Descriptors

(2010) Ekaterina L. Ratkova et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A Blind Challenge for Computational Solvation Free Energies: Introduction and Overview

(2009) J. Peter Guthrie   JOURNAL OF PHYSICAL CHEMISTRY B

Predictions of Hydration Free Energies from All-Atom Molecular Dynamics Simulations†

(2009) David L. Mobley et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Performance of SM6, SM8, and SMD on the SAMPL1 Test Set for the Prediction of Small-Molecule Solvation Free Energies

(2009) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A Universal Approach to Solvation Modeling

(2008) Christopher J. Cramer et al.   ACCOUNTS OF CHEMICAL RESEARCH

Predicting Small-Molecule Solvation Free Energies: An Informal Blind Test for Computational Chemistry

(2008) Anthony Nicholls et al.   JOURNAL OF MEDICINAL CHEMISTRY

Treating Entropy and Conformational Changes in Implicit Solvent Simulations of Small Molecules

(2008) David L. Mobley et al.   JOURNAL OF PHYSICAL CHEMISTRY B