Molecular Structure and Work of Adhesion of Poly(n-butyl acrylate) and Poly(n-butyl acrylate-co-acrylic acid) on α-Quartz, α-Ferric Oxide, and α-Ferrite from Detailed Molecular Dynamics Simulations

2015 ◽  
Vol 48 (22) ◽  
pp. 8262-8284 ◽  
Author(s):  
Alexandros Anastassiou ◽  
Vlasis G. Mavrantzas
Keyword(s):  
Molecular Structure ◽  
Molecular Dynamics ◽  
Acrylic Acid ◽  
Molecular Dynamics Simulations ◽  
Ferric Oxide ◽  
Butyl Acrylate ◽  
Work Of Adhesion ◽  
Dynamics Simulations

Effect of Two Dental Restorative Materials on Adhesion and Molecular Structure of Oral Bacteria

2020 ◽  
Vol 20 (8) ◽  
pp. 4643-4647
Author(s):  
Shuai Xu ◽  
Junfeng Guo ◽  
Junjie Huang ◽  
Gang Zhang ◽  
Yinghui Tan
Keyword(s):  
Molecular Structure ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Substrate Surface ◽  
Oral Bacteria ◽  
Oral Rehabilitation ◽  
Dental Restorative Materials ◽  
Restorative Materials ◽  
Dynamics Simulations ◽  
Dental Restorative

Dental restorative materials are widely used to repair teeth and dentition defects. However, the dental restorative materials tend to react with oral bacteria when they are exposed to oral conditions, which leads to a change in the oral microecology. Herein, we have employed molecular dynamics simulations to investigate the interaction between different dental restorative materials and oral bacteria. It was found that the staphylococcal protein A (SPA) is more likely to attach on the surface of silicon carbide (SiC) substrate than hematite (Fe2O3) substrate surface. Furthermore, the tightly adhesion and accumulation of SPA on SiC surface changes the molecular structure of SPA, which will induce a change in the oral microecology. This study has demonstrated that the adhesion and molecular structure of oral bacteria is strongly dependent on dental restorative materials by molecular dynamics simulations, and Fe2O3 is more suitable to be a dental restorative material. It is therefore believed that molecular dynamics simulations can be used to further screen suitable materials for oral rehabilitation.

The molecular structure of a phosphatidylserine bilayer determined by scattering and molecular dynamics simulations

Soft Matter ◽  
2014 ◽  
Vol 10 (21) ◽  
pp. 3716 ◽  
Author(s):  
Jianjun Pan ◽  
Xiaolin Cheng ◽  
Luca Monticelli ◽  
Frederick A. Heberle ◽  
Norbert Kučerka ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulations
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