Skin permeability prediction with MD simulation sampling spatial and alchemical reaction coordinates
Magnus Lundborg, Christian Wennberg, Jack Lidmar, Berk Hess, Erik Lindahl, Lars Norlén
Abstract
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Topics & Concepts
AlchemySampling (signal processing)Umbrella samplingPermeability (electromagnetism)Molecular dynamicsChemistryComputer scienceComputational chemistryComputer visionArtArt historyBiochemistryFilter (signal processing)MembraneAdvancements in Transdermal Drug DeliveryDyeing and Modifying Textile FibersSurfactants and Colloidal Systems