Sabatino, Spencer J. published the artcilePredicting octanol/water partition coefficients using molecular simulation for the SAMPL7 challenge: comparing the use of neat and water saturated 1-octanol, Category: alcohols-buliding-blocks, the main research area is octanol water drug like compound partition mol simulation saturation; Partition coefficient; SAMPL7; Solvation free energy; log P.
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 were predicted using solvation free energies computed using mol. dynamics simulations, wherein we considered the use of both pure and water-saturated 1-octanol to model the octanol-rich phase. Water and 1-octanol were modeled using TIP4P and TrAPPE-UA, resp., which have been shown to well reproduce the exptl. mutual solubility, and the solutes were modeled using GAFF. After the close of the SAMPL7 challenge, we addnl. made predictions using TIP4P/2005 water. We found that the predictions were sensitive to the choice of water force field. However, the effect of water in the octanol-rich phase was found to be even more significant and non-negligible. The effect of inclusion of water was addnl. sensitive to the chem. structure of the solute.
Journal of Computer-Aided Molecular Design published new progress about Drugs. 111-87-5 belongs to class alcohols-buliding-blocks, name is n-Octanol, and the molecular formula is C8H18O, Category: alcohols-buliding-blocks.
Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts