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Molecular Dynamics Insights into Water-Parylene C Interface: Relevance of Oxygen Plasma Treatment for Biocompatibility
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SYSNO ASEP 0477850 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Molecular Dynamics Insights into Water-Parylene C Interface: Relevance of Oxygen Plasma Treatment for Biocompatibility Author(s) Golda-Cepa, M. (PL)
Kulig, W. (FI)
Cwiklik, Lukasz (UOCHB-X) RID, ORCID
Kotarba, A. (PL)Source Title ACS Applied Materials and Interfaces. - : American Chemical Society - ISSN 1944-8244
Roč. 9, č. 19 (2017), s. 16685-16693Number of pages 9 s. Language eng - English Country US - United States Keywords molecular dynamics ; contact angle ; surface free energy ; parylene C ; biomaterials oxygen plasma Subject RIV CF - Physical ; Theoretical Chemistry OECD category Physical chemistry Institutional support UOCHB-X - RVO:61388963 UT WOS 000401782500085 EID SCOPUS 85019646076 DOI 10.1021/acsami.7b03265 Annotation Solid-water interfaces play a vital role in biomaterials science because they provide a natural playground for most biochemical reactions and physiological processes. In the study, fully atomistic molecular dynamics simulations were performed to investigate interactions between water molecules and several surfaces modeling for unmodified and modified parylene C surfaces. The introduction of -OH, -CHO, and -COOH to the surface and alterations in their coverage significantly influence the energetics of interactions between water molecules and the polymer surface. The theoretical studies were complemented with experimental measurements of contact angle., surface free energy, and imaging of osteoblast cells adhesion. Both MD simulations and experiments demonstrate that the optimal interface, in terms of biocompatibility, is obtained when 60% of native -Cl groups of parylene C surface is exchanged for -OH groups. By exploring idealized models of bare and functionalized parylene C, we obtained a unique insight into molecular interactions at the water polymer interface. The calculated values of interaction energy components (electrostatic and dispersive) correspond well with the experimentally determined values of surface free energy components (polar and dispersive), revealing their optimal ratio for cells adhesion. The results are discussed in the context of controllable tuning and functionalization of implant polymeric coating toward improved biocompatibility. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Jana Procházková, Tel.: 220 183 418 Year of Publishing 2018
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