Rational topical formulation design of a noval pharmaceutical using Molecular Dynamics Simulations - API and formulation Data, forcefield and scripts

Solvation FE data in the formulations in the study. Skin barrier models for each formulation - after partitioning of excipients from the formulations into the skin barrier. Permeability data of the API (called compound A) with excipients inserted in the skin barrier. Skin barrier model without added excipients. Forcefield data. Scripts used for analysis.