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Molecular and thermodynamic basis for EGCG-Keratin interaction - Part I: Molecular dynamics simulations

This paper was nominated by AIChE Session Chair Dr Jonathan Moore of Dow Chemical Company as the best presentation at the AIChE Annual Meeting in Pittsburgh, PA, USA, 2012. In this paper, leading-edge MD modelling is used to study ligand binding to skin proteins. Integrative modelling of molecular-level interaction, sub-cellular disposition and continuum mass transfer is a multi-scale modelling framework we developed for predictive transdermal bioavailability. It underpins transdermal drug delivery, cosmetics and risk assessment. Many pharmaceutical and cosmetics companies are investing in the area. The work reported was sponsored by Unilever, EU FP7 and CNNSF.