scholarly journals Fluid phase interface properties of acetone, oxygen, nitrogen and their binary mixtures by molecular simulation

2015 ◽  
Vol 17 (40) ◽  
pp. 27195-27203 ◽  
Author(s):  
Stefan Eckelsbach ◽  
Jadran Vrabec
Keyword(s):  
Molecular Dynamics ◽  
Molecular Simulation ◽  
Binary Mixtures ◽  
Md Simulation ◽  
Phase Interface ◽  
Fluid Phase ◽  
Direct Approach ◽  
Interface Properties ◽  
Pure Substances ◽  
Vapor Liquid Equilibria

Vapor–liquid equilibria (VLE) of the pure substances acetone, oxygen and nitrogen as well as their binary mixtures are studied by molecular dynamics (MD) simulation with a direct approach.

Molecular Dynamic Simulations on the Compatibility of PP/PA12 Blends

2014 ◽  
Vol 633-634 ◽  
pp. 270-273 ◽  
Author(s):  
Min Zhang ◽  
Guo Fang Zhang ◽  
Yu Xi Jia
Keyword(s):  
Molecular Dynamics ◽  
Polymer Blends ◽  
Md Simulation ◽  
Md Simulations ◽  
Solubility Parameters ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations ◽  
Cohesive Energy Density ◽  
Pure Substances ◽  
The Difference

The compatibilities of polymer blends, Polypropylene (PP) and Polyamide12(PA12), was simulated by molecular dynamics (MD) simulations. Density, cohesive energy density (CED) ,and solubility parameters (δ) of pure substances and PP/PA12 blends were calculated by MD simulations with the COMPASS force field for the prediction of polymer blends compatibility . Results showed that PP/PA12 is not miscrible by comparing the difference in the solubility parameter value ( Δδ), radial distribution function value. The predictions agreed well with the experimental results. So it can be showed that MD simulation is a valid method to provide information on miscibility of polymer blends.

Design of potential IKK-β inhibitors using molecular docking and molecular dynamics techniques for their anti-cancer potential

2020 ◽  
Vol 16 ◽  
Author(s):  
Salam Pradeep Singh ◽  
Iftikar Hussain ◽  
Bolin Kumar Konwar ◽  
Ramesh Chandra Deka ◽  
Chingakham Brajakishor Singh
Keyword(s):  
Molecular Dynamics ◽  
Molecular Docking ◽  
Md Simulation ◽  
Inflammatory Diseases ◽  
Binding Free Energy ◽  
Anti Cancer ◽  
Dietary Phytochemicals ◽  
Toxicity Analysis ◽  
The Stability ◽  
Stable Trajectory

Aim and Objective: To evaluate a set of seventy phytochemicals for their potential ability to bind the inhibitor of nuclear factor kappaB kinase beta (IKK-β) which is a prime target for cancer and inflammatory diseases. Materials and Methods: Seventy phytochemicals were screened against IKK-β enzyme using DFT-based molecular docking technique and the top docking hits were carried forward for molecular dynamics (MD) simulation protocols. The adme-toxicity analysis was also carried out for the top docking hits. Results: Sesamin, matairesinol and resveratrol were found to be the top docking hits with a total score of -413 kJ/mol, -398.11 kJ/mol and 266.73 kJ/mol respectively. Glu100 and Gly102 were found to be the most common interacting residues. The result from MD simulation observed a stable trajectory with a binding free energy of -107.62 kJ/mol for matairesinol, -120.37 kJ/mol for sesamin and -40.56 kJ/mol for resveratrol. The DFT calculation revealed the stability of the compounds. The ADME-Toxicity prediction observed that these compounds fall within the permissible area of Boiled-Egg and it does not violate any rule for pharmacological criteria, drug-likeness etc. Conclusion: The study interprets that dietary phytochemicals are potent inhibitors of IKK-β enzyme with favourable binding affinity and less toxic effects. In fact, there is a gradual rise in the use of plant-derived molecules because of its lesser side effects compared to chemotherapy. The study has also provided an insight by which the phytochemicals inhibited the IKK-β enzyme. The investigation would also provide in understanding the inhibitory mode of certain dietary phytochemicals in treating cancer.

Sign in / Sign up

Export Citation Format

Share Document