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Evaluation of Constrained and Restrained Molecular Dynamics Simulation Methods for Predicting Skin Lipid Permeability

[Image: see text] Recently, molecular dynamics (MD) simulations have been utilized to investigate the barrier properties of human skin stratum corneum (SC) lipid bilayers. Different MD methods and force fields have been utilized, with predicted permeabilities varying by few orders of magnitude. In t...

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Detalles Bibliográficos
Autores principales:	Piasentin, Nicola, Lian, Guoping, Cai, Qiong
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2021
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8717400/ https://www.ncbi.nlm.nih.gov/pubmed/34984268 http://dx.doi.org/10.1021/acsomega.1c04684

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