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Molecular dynamics studies of Liposomes as carriers for photosensitizing drugs: Development, validation, and simulations with a coarse-grained model

Journal article
Authors J. P. M. Jämbeck
Emma S. E. Eriksson
A. Laaksonen
A. P. Lyubartsev
Leif A Eriksson
Published in Journal of Chemical Theory and Computation
Volume 10
Issue 1
Pages 5-13
ISSN 1549-9618
Publication year 2014
Published at Department of Chemistry and Molecular Biology
Pages 5-13
Language en
Subject categories Chemical Sciences


Liposomes are proposed as drug delivery systems and can in principle be designed so as to cohere with specific tissue types or local environments. However, little detail is known about the exact mechanisms for drug delivery and the distributions of drug molecules inside the lipid carrier. In the current work, a coarse-grained (CG) liposome model is developed, consisting of over 2500 lipids, with varying degrees of drug loading. For the drug molecule, we chose hypericin, a natural compound proposed for use in photodynamic therapy, for which a CG model was derived and benchmarked against corresponding atomistic membrane bilayer model simulations. Liposomes with 21-84 hypericin molecules were generated and subjected to 10 microsecond simulations. Distribution of the hypericins, their orientations within the lipid bilayer, and the potential of mean force for transferring a hypericin molecule from the interior aqueous "droplet" through the liposome bilayer are reported herein. © 2013 American Chemical Society.

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