Molecular Dynamics Insights into Water-Parylene C Interface: Relevance of Oxygen Plasma Treatment for Biocompatibility

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F17%3A00477823" target="_blank" >RIV/61388955:_____/17:00477823 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61388963:_____/17:00477850

Výsledek na webu

<a href="http://dx.doi.org/10.1021/acsami.7b03265" target="_blank" >http://dx.doi.org/10.1021/acsami.7b03265</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acsami.7b03265" target="_blank" >10.1021/acsami.7b03265</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Molecular Dynamics Insights into Water-Parylene C Interface: Relevance of Oxygen Plasma Treatment for Biocompatibility

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Molecular Dynamics Insights into Water-Parylene C Interface: Relevance of Oxygen Plasma Treatment for Biocompatibility

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/GA17-06792S" target="_blank" >GA17-06792S: Plicní surfaktant v oxidačním stresu: simulace molekulární dynamiky a experimenty na Langmuirových filmech</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2017

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

ACS Applied Materials and Interfaces

ISSN

1944-8244

e-ISSN

—

Svazek periodika

9

Číslo periodika v rámci svazku

19

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

9

Strana od-do

16685-16693

Kód UT WoS článku

000401782500085

EID výsledku v databázi Scopus

2-s2.0-85019646076