All-atom molecular dynamics simulations with stratified alchemical free energy calculations
were used to predict the octanol-water partition coefficient log P ow of eleven small …

All-atom molecular dynamics simulations with stratified alchemical free energy calculations
were used to predict the octanol-water partition coefficient\log P_ ow log P ow of eleven …

We predicted water-octanol partition coefficients for the molecules in the SAMPL7 challenge
with explicit solvent classical molecular dynamics (MD) simulations. Water hydration free …

All-atom molecular dynamics simulations were used to predict water-cyclohexane
distribution coefficients D_ cw D cw of a range of small molecules as part of the SAMPL5 …

In molecular modeling the description of the interactions between molecules forms the basis
for a correct prediction of macroscopic observables. Here, we derive atomic charges from …

In this paper, we compute, by means of a non equilibrium alchemical technique, the water-
octanol partition coefficients (LogP) for a series of drug-like compounds in the context of the …

Blind predictions of octanol/water partition coefficients at 298.15 K for 22 drug-like
compounds were made for the SAMPL7 challenge. The octanol/water partition coefficients …

The SAMPL Challenges aim to focus the biomolecular and physical modeling community on
issues that limit the accuracy of predictive modeling of protein-ligand binding for rational …

All-atom molecular dynamics computer simulations were used to blindly predict the
hydration free energies of a range of small molecules as part of the SAMPL4 challenge …

We present blind predictions submitted to the SAMPL5 challenge on calculating distribution
coefficients. The predictions were based on estimating the solvation free energies in water …