Microphase separation in helix-coil block copolymer melts: computer simulation

Soft Matter ◽  
2021 ◽  
Author(s):  
Mikhail K. Glagolev ◽  
Anna A Glagoleva ◽  
Valentina V Vasilevskaya
Keyword(s):  
Molecular Dynamics ◽  
Computer Simulation ◽  
Molecular Dynamics Simulation ◽  
Block Copolymer ◽  
Microphase Separation ◽  
Dynamics Simulation ◽  
Copolymer Melts

By means of molecular dynamics simulation, the process of the microphase separation in the melts of diblock helix-coil copolymers comprising a flexible and a helical block was studied. The resulting...

scholarly journals Investigation of the effect of Hydroxychloroquine, Remdesivir, Oseltamivir and some home remedies in the light of Molecular Dynamics Simulation

2020 ◽  
Author(s):  
Keka Talukdar
Keyword(s):  
Molecular Dynamics ◽  
Clinical Trial ◽  
Computer Simulation ◽  
Molecular Dynamics Simulation ◽  
Human Cell ◽  
Physical Modeling ◽  
Chemical Species ◽  
Dynamics Simulation ◽  
Spike Protein ◽  
Simulation Based

Modeling and simulation is another way of finding the interaction between different drugs and chemical species with human cell. Preliminary studies before clinical trial involve computer simulation based on the physical modeling so that clinical trial can be made easier. In many aspects of drug developing, simulation is an essential tool. Here molecular dynamics simulation is performed for the interaction of the spike protein of Covid-19 virus and some of the recently used drugs. Also, the effect of caffeine, theanine, nicotine etc on the virus is found by simulation

scholarly journals Computer simulation of complex of lysine dendrigraft with molecules of therapeutic KED peptide

2019 ◽  
Vol 24 ◽  
pp. 02008
Author(s):  
Igor Neelov ◽  
Valerii Bezrodnyi ◽  
Anna Marchenko ◽  
Emil Fatullaev ◽  
Sofia Miktaniuk
Keyword(s):  
Molecular Dynamics ◽  
Computer Simulation ◽  
Molecular Dynamics Simulation ◽  
Complex Formation ◽  
Simulation Method ◽  
Dynamics Simulation ◽  
Stable Complex ◽  
Target Organs ◽  
Therapeutic Peptides ◽  
Drug And Gene Delivery

Lysine dendrimers and dendrigrafts are often used in biomedicine for drug and gene delivery to different target organs or cells. In present paper the possibility of complex formation by lysine dendrigraft and 16 molecules of therapeutic KED peptide was investigated using molecular dynamics simulation method. A system containing of one dendrigraftt and 16 KED peptides in water were studied. It was shown that stable complex consisting of the dendrigraft and the peptide molecules formed and structure of this complex was studied. Similar complexes could be used in future for delivery of other therapeutic peptides to target organs.

Molecular dynamics simulation studies of hyperbranched polyglycerols and their encapsulation behaviors of small drug molecules

2016 ◽  
Vol 18 (32) ◽  
pp. 22446-22457 ◽  
Author(s):  
Chunyang Yu ◽  
Li Ma ◽  
Ke Li ◽  
Shanlong Li ◽  
Yannan Liu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Computer Simulation ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Simulation Studies ◽  
Guest Molecules ◽  
Drug Molecules

Computer simulation could disclose more details about the conformations of HPGs and their encapsulation behaviors of guest molecules.

Computer Simulation of Stress Distribution in Amorphous SiO2 Thin Films

1997 ◽  
Vol 505 ◽  
Author(s):  
Y. Kogure ◽  
M. Doyama
Keyword(s):  
Thin Films ◽  
Molecular Dynamics ◽  
Computer Simulation ◽  
Distribution Function ◽  
Molecular Dynamics Simulation ◽  
Internal Stress ◽  
Amorphous Structure ◽  
Dynamics Simulation ◽  
Atomic Configuration ◽  
Amorphous Sio2

ABSTRACTA molecular dynamics simulation of amorphous SiO2 thin films has been made to investigate the structure and internal stress. The atomic configuration of the amorphous structure is investigated through the radial distribution function and the distribution of Si-O-Si bond angles. Distribution of internal stress through the specimen is evaluated from the volume and the shape of the SiO4 tetrahedron, which is the elementally unit of amorphous SiO2.

Influence of the interfacial interaction strength on the viscoelasticity of hard–soft block copolymer based nanocomposites: a molecular dynamics simulation study

2020 ◽  
Vol 22 (7) ◽  
pp. 3897-3905
Author(s):  
Ruiqi Zhao ◽  
Yu Wang ◽  
Xinglong Gong
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Block Copolymer ◽  
Molecular Dynamics Simulations ◽  
Simulation Study ◽  
Interaction Strength ◽  
Interfacial Interaction ◽  
Dynamics Simulation ◽  
Dynamics Simulations

The evolution of the polymer–nanofiller interface and hard domains during deformation was characterized by molecular dynamics simulations.

Computer simulation versus experiment: the structure of orientationally disordered neopentane

1988 ◽  
Vol 66 (4) ◽  
pp. 798-803 ◽  
Author(s):  
Wolfgang Breymann ◽  
Philippe Depondt ◽  
Robert M. Pick
Keyword(s):  
Molecular Dynamics ◽  
Computer Simulation ◽  
Molecular Dynamics Simulation ◽  
Neutron Diffraction ◽  
Single Crystals ◽  
Computer Simulations ◽  
Experimental Results ◽  
Dynamics Simulation ◽  
The Real ◽  
Real Nature

A method to confront computer simulations to real nature is reported. "Experimental" results calculated from the simulation are analyzed through the same model as the actual experiments. The same terms are thus used to describe the simulated and the real sample; they can then be compared, with some reliability, to one another and also to the corresponding quantities obtained directly from the microscopic information provided by the simulation. The method is applied to neutron diffraction experiments performed on orientationally disordered neopentane (C(CD3)4) single crystals, a system for which a realistic molecular dynamics simulation has also been performed. Our method turns out to be a severe test both for the simulation and the models used to interpret the experiments.

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