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Predicting Partition Coefficients of Neutral and Charged Solutes in the Mixed SLES–Fatty Acid Micellar System
journal contribution
posted on 2020-02-25, 19:33 authored by Mattia Turchi, Abhishek A. Kognole, Anmol Kumar, Qiong Cai, Guoping Lian, Alexander D. MacKerellSodium
laureth sulfate (SLES) and fatty acids are common ingredients
in many cosmetic products. Understanding how neutral and charged fatty
acid compounds partition between micellar and water phases is crucial
to achieve the optimal design of the product formulation. In this
paper, we first study the formation of mixed SLES and fatty acid micelles
using molecular dynamics (MD) simulations. Micelle/water partition
coefficients of neutral and charged fatty acids are then calculated
using COSMOmic as well as a MD approach based on the potential of
mean force (PMF) calculations performed using umbrella sampling (US).
The combined US/PMF approach was performed with both the additive,
non-polarizable CHARMM general force field (CGenFF) and the classical
Drude polarizable force field. The partition coefficients for the
neutral solutes are shown to be accurately calculated with the COSMOmic
and additive CGenFF US/PMF approaches, while only the US/PMF approach
with the Drude polarizable force field accurately calculated the experimental
partition coefficient of the charged solute. These results indicate
the utility of the Drude polarizable force field as a tool for the
rational development of mixed micelles.
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non-polarizable CHARMMacid compounds partitionsoluteMicellar System Sodium laureth sulfateumbrella samplingpartition coefficientsPartition Coefficientspartition coefficientPMFMD approachproduct formulationacid micellesSLESadditive CGenFFDrude polarizable force fieldCOSMOmicCharged Solutesforce fieldwater phases
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