Molecular dynamics simulations of single siloxane dendrimers: Molecular structure and intramolecular mobility of terminal groups

2018 ◽  
Vol 148 (1) ◽  
pp. 014902 ◽  
Author(s):  
A. O. Kurbatov ◽  
N. K. Balabaev ◽  
M. A. Mazo ◽  
E. Yu. Kramarenko
Keyword(s):  
Molecular Structure ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Intramolecular Mobility ◽  
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

scholarly journals Molecular Structure Characteristics and Wetting Behaviors of Alkyl Binary Doped Ionic Liquids’ Thin Lubricating Films on Silicon Surfaces: Molecular Dynamics Simulations

2019 ◽  
Vol 2019 ◽  
pp. 1-13
Author(s):  
Sisi Liu ◽  
He Sun ◽  
Xiaoning Huang ◽  
Shuangshuang Ruan ◽  
Haixu Lu ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulations ◽  
Surface Coverage ◽  
Silicon Surfaces ◽  
Structure Characteristics ◽  
Lubricating Film ◽  
Dynamics Simulations ◽  
Wetting Behaviors

The molecular structure characteristics and wetting behaviors of alkyl binary doped ionic liquids’ (ILs) thin lubricating film on silicon surfaces, which are composed of a (DA) self-assembled monolayer (SAM) and a binary doped ILs layer, are probed by molecular dynamics simulations. In the binary doped ILs layer, 1-carboxyethyl-3-methylimidazolium chloride ([CMIM]Cl) ILs were bonded to the terminal amino (NH2) groups of the DA SAM, and 1-dodecyl-3-methylimidazolium hexafluorophosphate ([DMIM]PF6) ILs were distributed around the [CMIM]Cl molecules by physical adsorption. Additionally, surface coverage and chain grafting positions of the bonded-phase [CMIM]Cl and the adsorption properties of mobile-phase [DMIM]PF6 were investigated. The simulation results revealed that the optimal surface coverage of [CMIM]Cl on the DA SAM was 50% with a lateral spacing of 2a and a longitudinal spacing of 22a, in which a is the space between the adjacent molecules. Meanwhile, the optimal molecular ratio of [CMIM]Cl to [DMIM]PF6 was 1 : 4, leading to the stablest structure of the lubricating film. Wetting behaviors of thin lubricating film on silicon surfaces showed good hydrophobicity, which is helpful for reducing friction and adhesion. It can be anticipated that the alkyl binary doped ILs’ thin lubricating film is suitable for antifriction and antiadhesion applications on silicon surfaces.

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