Energy-entropy multiscale cell correlation method to predict toluene-water log <i>P</i> in the SAMPL9 challenge.

ABSTRACT: The energy-entropy multiscale cell correlation (EE-MCC) method is used to calculate toluene-water log P values of 16 drug molecules in the SAMPL9 physical properties challenge. EE-MCC calculates the free energy, energy and entropy from molecular dynamics (MD) simulations of the water and toluene solutions. Specifically, MCC evaluates entropy by partitioning the system into cells of correlated atoms at multiple length scales and further partitioning the local coordinates into energy wells, yielding vibrational and topographical terms from the energy-well sizes and probabilities. The log P values calculated by EE-MCC using three 200 ns MD simulations have a mean average error of 0.82 and standard error of the mean of 0.97 versus experiment, which is comparable with the b

SUBMITTER: Ali HS 

PROVIDER: S-EPMC11411597 | biostudies-literature | 2023 Oct

REPOSITORIES: biostudies-literature