Method and system for testing of active molecules using molecular simulation of skin membrane
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United States of America Patent
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Jul 21, 2020
Grant Date -
Nov 9, 2017
app pub date -
Mar 22, 2017
filing date -
May 6, 2016
priority date (Note) -
In Force
status (Latency Note)
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Abstract
A system and method for testing of active molecules using simulation of skin membrane have been provided. The present disclosure provides a molecular level model of the skins upper protective layer Stratum-Corneum. The systems consist of a molecular model of the skins upper layer stratum corneum and permeate molecules. A protocol have been developed to perform molecular dynamics simulations which can be automated. The system predicts the permeability, partition coefficient and diffusivity of different active molecules like drugs and cosmetics through mentioned skin model using multiple molecule in single window constrained molecular dynamics simulations.
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