Microsecond-scale molecular dynamics shows that permeation free energy profiles in a stratum corneum model converge slowly and that lipid-flip-induced asymmetries propagate into membrane permeability estimates.
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Insights into Dermal Permeation of Skin Oil Oxidation Products from Enhanced Sampling Molecular Dynamics Simulation
Microsecond-scale molecular dynamics shows that permeation free energy profiles in a stratum corneum model converge slowly and that lipid-flip-induced asymmetries propagate into membrane permeability estimates.