Molecular Dynamics Insights into Water-Parylene C Interface: Relevance of Oxygen Plasma Treatment for Biocompatibility
The result's identifiers
Result code in 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>
Alternative codes found
RIV/61388963:_____/17:00477850
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
Molecular Dynamics Insights into Water-Parylene C Interface: Relevance of Oxygen Plasma Treatment for Biocompatibility
Original language description
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.
Czech name
—
Czech description
—
Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
<a href="/en/project/GA17-06792S" target="_blank" >GA17-06792S: Lung surfactant under oxidative stress: molecular dynamics simulations and Langmuir film experiments</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2017
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
ACS Applied Materials and Interfaces
ISSN
1944-8244
e-ISSN
—
Volume of the periodical
9
Issue of the periodical within the volume
19
Country of publishing house
US - UNITED STATES
Number of pages
9
Pages from-to
16685-16693
UT code for WoS article
000401782500085
EID of the result in the Scopus database
2-s2.0-85019646076