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Adsorption and Diffusion of Cisplatin Molecules in Nanoporous Materials: A Molecular Dynamics Study

  • Using molecular dynamics simulations, the adsorption and diffusion of cisplatin drug molecules in nanopores is investigated for several inorganic materials. Three different materials are studied with widely-varying properties: metallic gold, covalent silicon, and silica. We found a strong influence of both the van der Waals and the electrostatic interaction on the adsorption behavior on the pore walls, which in turn influence the diffusion coefficients. While van der Waals forces generally lead to a reduction of the diffusion coefficient, the fluctuations in the electrostatic energy induced by orientation changes of the cisplatin molecule were found to help desorb the molecule from the wall.
Author:Marjan A. Nejad, Herbert M. UrbassekORCiD
URN (permanent link):urn:nbn:de:hbz:386-kluedo-58163
Parent Title (English):Biomolecules
Document Type:Article
Language of publication:English
Publication Date:2019/05/27
Year of Publication:2019
Publishing Institute:Technische Universität Kaiserslautern
Date of the Publication (Server):2019/12/16
Issue:2019, 9 (5)
Number of page:10
Faculties / Organisational entities:Fachbereich Physik
DDC-Cassification:5 Naturwissenschaften und Mathematik / 530 Physik
Licence (German):Zweitveröffentlichung