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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 0477823 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Molecular Dynamics Insights into Water-Parylene C Interface: Relevance of Oxygen Plasma Treatment for Biocompatibility Tvůrce(i) Golda-Cepa, M. (PL)
Kulig, W. (FI)
Cwiklik, Lukasz (UFCH-W) RID, ORCID
Kotarba, A. (PL)Zdroj.dok. ACS Applied Materials and Interfaces. - : American Chemical Society - ISSN 1944-8244
Roč. 9, č. 19 (2017), s. 16685-16693Poč.str. 9 s. Jazyk dok. eng - angličtina Země vyd. US - Spojené státy americké Klíč. slova molecular dynamics ; contact angle ; surface free energy ; parylene C ; biomaterials oxygen plasma Vědní obor RIV CF - Fyzikální chemie a teoretická chemie Obor OECD Physical chemistry CEP GA17-06792S GA ČR - Grantová agentura ČR Institucionální podpora UFCH-W - RVO:61388955 UT WOS 000401782500085 EID SCOPUS 85019646076 DOI 10.1021/acsami.7b03265 Anotace 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 ofOH,CHO, andCOOH 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 nativeCl groups of parylene C surface is exchanged forOH 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. Pracoviště Ústav fyzikální chemie J.Heyrovského Kontakt Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Rok sběru 2018
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