Using molecular simulation to predict solute solvation and partition coefficients in solvents of different polarity

Prediction of microscopic structure and physical properties of complex fluid mixtures based on molecular simulation

(2010) Ioannis G. Economou et al.   FLUID PHASE EQUILIBRIA

Molecular simulation of absolute hydration Gibbs energies of polar compounds

(2010) N.M. Garrido et al.   FLUID PHASE EQUILIBRIA

Effect of the Integration Method on the Accuracy and Computational Efficiency of Free Energy Calculations Using Thermodynamic Integration

(2010) Miguel Jorge et al.   Journal of Chemical Theory and Computation

Accounting for Polarization Cost When Using Fixed Charge Force Fields. II. Method and Application for Computing Effect of Polarization Cost on Free Energy of Hydration

(2010) William C. Swope et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Good Practices in Free-Energy Calculations

(2010) Andrew Pohorille et al.   JOURNAL OF PHYSICAL CHEMISTRY B

COSMO-RS Calculations of Partition Coefficients: Different Tools for Conformation Search

(2009) M. Buggert et al.   CHEMICAL ENGINEERING & TECHNOLOGY

Prediction of partition coefficients and infinite dilution activity coefficients of 1-ethylpropylamine and 3-methyl-1-pentanol using force field methods

(2009) Yang Liu et al.   FLUID PHASE EQUILIBRIA

Molecular simulation of the hydration Gibbs energy of barbiturates

(2009) Nuno M. Garrido et al.   FLUID PHASE EQUILIBRIA

1-Octanol/Water Partition Coefficients ofn-Alkanes from Molecular Simulations of Absolute Solvation Free Energies

(2009) Nuno M. Garrido et al.   Journal of Chemical Theory and Computation

Computations of Absolute Solvation Free Energies of Small Molecules Using Explicit and Implicit Solvent Model

(2009) Devleena Shivakumar et al.   Journal of Chemical Theory and Computation

Perspective on Free-Energy Perturbation Calculations for Chemical Equilibria

(2008) William L. Jorgensen 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

A Force Field for Guanidinium-Based Ionic Liquids That Utilizes the Electron Charge Distribution of the Actual Liquid: A Molecular Simulation Study

(2008) Marco Klähn et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The Trouble with QSAR (or How I Learned To Stop Worrying and Embrace Fallacy)

(2007) Stephen R. Johnson   Journal of Chemical Information and Modeling

Prediction of Partition Coefficients by Multiscale Hybrid Atomic-Level/Coarse-Grain Simulations

(2007) Julien Michel et al.   JOURNAL OF PHYSICAL CHEMISTRY B