Ding, Ye published the artcilePredicting partition coefficients of drug-like molecules in the SAMPL6 challenge with Drude polarizable force fields, Safety of n-Octanol, the main research area is drug like mol partition coefficient Drude polarizable force field.
Abstract: The water-octanol partition coefficient is an important physicochem. property for small mol. drug design. Here, we report our participation in the SAMPL6 logP prediction challenge with free energy perturbation (FEP) calculations in the water phase and in the 1-octanol phase using Drude polarizable force fields. Root mean square error (RMSE) and mean absolute error (MAE) of our prediction are equal to 1.85 and 1.25 logP units. The errors are not evenly distributed. Out of eleven SAMPL6 solutes, FEP/Drude performed very badly on three mols. (deviations all larger than 2 logP units) but good on the remaining eight (deviations all less than 1 logP unit). We find while FEP converges well within one nanosecond in water, simulations in 1-octanol need much longer simulation time and possibly more independent runs for sampling. We also find out that 1-octanol, albeit being a non-polar solvent, still polarizes solute mols. and forms stable hydrogen bonds with them. At the end, we attempt to reweight FEP trajectories with QM/Drude calculations and discuss possible caveats in our simulation setup.
Journal of Computer-Aided Molecular Design published new progress about Dipole moment. 111-87-5 belongs to class alcohols-buliding-blocks, name is n-Octanol, and the molecular formula is C8H18O, Safety of n-Octanol.
Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts