Prediction of then-hexane/water and 1-octanol/water partition coefficients for environmentally relevant compounds using molecular simulation

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

(2011) Nuno M. Garrido et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

QSPR/QSAR models for prediction of the physico-chemical properties and biological activity of polychlorinated diphenyl ethers (PCDEs)

(2010) Xu Hui-Ying et al.   CHEMOSPHERE

Updated Abraham Solvation Parameters for Polychlorinated Biphenyls

(2010) Paul C. M. van Noort et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

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

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

Small Molecule Hydration Free Energies in Explicit Solvent: An Extensive Test of Fixed-Charge Atomistic Simulations

(2009) David L. Mobley et al.   Journal of Chemical Theory and Computation

Estimation of amorphous organic carbon/water partition coefficients, subcooled liquid aqueous solubilities, and n-octanol/water partition coefficients of nonpolar chlorinated aromatic compounds from chlorine fragment constants

(2008) Paul C.M. van Noort   CHEMOSPHERE

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

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

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

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

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