scholarly journals Nanoindentation of Graphene/Phospholipid Nanocomposite: A Molecular Dynamics Study

Molecules ◽  
2021 ◽  
Vol 26 (2) ◽  
pp. 346
Author(s):  
Vladislav V. Shunaev ◽  
Olga E. Glukhova
Keyword(s):  
Mathematical Modeling ◽  
Drug Delivery ◽  
Molecular Dynamics ◽  
Electron Transfer ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Graphene Sheets ◽  
Modeling Methods ◽  
Maximum Value ◽  
Graphene Flakes

Graphene and phospholipids are widely used in biosensing and drug delivery. This paper studies the mechanical and electronic properties of a composite based on two graphene flakes and dipalmitoylphosphatidylcholine (DPPC) phospholipid molecules located between them via combination of various mathematical modeling methods. Molecular dynamics simulation showed that an adhesion between bilayer graphene and DPCC increases during nanoindentation of the composite by a carbon nanotube (CNT). Herewith, the DPPC molecule located under a nanotip takes the form of graphene and is not destroyed. By the Mulliken procedure, it was shown that the phospholipid molecules act as a “buffer” of charge between two graphene sheets and CNT. The highest values of electron transfer in the graphene/DPPC system were observed at the lower indentation point, when the deflection reached its maximum value.

Molecular dynamics simulation for drug delivery in azobenzene-containing membranes

2019 ◽  
Vol 46 (4) ◽  
pp. 300-307
Author(s):  
Hengjiang Liu ◽  
Yu Liu ◽  
Yazhuo Shang ◽  
Honglai Liu
Keyword(s):  
Drug Delivery ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation

A coarse grained molecular dynamics simulation study on the structural properties of carbon nanotube–dendrimer composites

Soft Matter ◽  
2018 ◽  
Vol 14 (16) ◽  
pp. 3151-3163 ◽  
Author(s):  
Sajjad Kavyani ◽  
Mitra Dadvar ◽  
Hamid Modarress ◽  
Sepideh Amjad-Iranagh
Keyword(s):  
Drug Delivery ◽  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Molecular Dynamics Simulation ◽  
Structural Properties ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Coarse Grained ◽  
Hydrophobic Properties ◽  
Coarse Grained Molecular Dynamics

By coarse grained molecular dynamics, the effect of the size and hydrophilic/hydrophobic properties of the interior/exterior structures of the dendrimers in carbon nanotube–dendrimer composites has been studied, to find a stable composite with the capability to be used in drug delivery.

Molecular simulation of pH-dependent diffusion, loading, and release of doxorubicin in graphene and graphene oxide drug delivery systems

2016 ◽  
Vol 4 (46) ◽  
pp. 7441-7451 ◽  
Author(s):  
Mina Mahdavi ◽  
Farzin Rahmani ◽  
Sasan Nouranian
Keyword(s):  
Drug Delivery ◽  
Molecular Dynamics ◽  
Graphene Oxide ◽  
Molecular Dynamics Simulation ◽  
Molecular Simulation ◽  
Drug Delivery Systems ◽  
Delivery Systems ◽  
Dynamics Simulation ◽  
Drug Adsorption ◽  
Ph Dependent

We investigated the pH-dependent energetics and mechanisms of doxorubicin (DOX) drug adsorption on graphene oxide nanocarriers using molecular dynamics simulation.

scholarly journals Dispersion of non-covalently modified graphene in aqueous medium: a molecular dynamics simulation approach

RSC Advances ◽  
2017 ◽  
Vol 7 (8) ◽  
pp. 4460-4467 ◽  
Author(s):  
Aditya Kulkarni ◽  
Nabaneeta Mukhopadhyay ◽  
Arup R. Bhattacharyya ◽  
Ajay Singh Panwar
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Aqueous Medium ◽  
Electric Potential ◽  
Dynamics Simulation ◽  
Graphene Sheets ◽  
Simulation Approach ◽  
Potential Variation ◽  
Modified Graphene

Electric potential variation between two graphene sheets upon adsorption of Na-AHA molecules.

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