scholarly journals A method to calculate redox potentials relative to the normal hydrogen electrode in nonaqueous solution by using density functional theory-based molecular dynamics

2015 ◽  
Vol 17 (40) ◽  
pp. 27103-27108 ◽  
Author(s):  
Ryota Jono ◽  
Yoshitaka Tateyama ◽  
Koichi Yamashita
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Density Functional Theory ◽  
Density Functional ◽  
Md Simulation ◽  
Redox Potentials ◽  
Hydrogen Electrode ◽  
Functional Theory ◽  
Normal Hydrogen Electrode ◽  
Normal Hydrogen

We demonstrate the redox potential calculations relative to the normal hydrogen electrode (NHE) in non-aqueous solution by density functional theory based molecular dynamics (DFT-MD) simulation.

scholarly journals Evolution of Dirac Cone in Disclinated Graphene

2018 ◽  
Vol 57 (2) ◽  
pp. 137-142 ◽  
Author(s):  
M.A. Rozhkov ◽  
A.L. Kolesnikova ◽  
I. Hussainova ◽  
M.A. Kaliteevskii ◽  
T.S. Orlova ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Band Structure ◽  
Density Functional ◽  
Md Simulation ◽  
Dirac Cone ◽  
Electronic Band ◽  
Functional Theory ◽  
Periodic Distribution ◽  
Electronic Band Structures

Abstract Graphene crystals, containing arrays of disclination defects, are modeled and their energies are calculated using molecular dynamics (MD) simulation technique. Two cases are analyzed in details: (i) pseudo-graphenes, which contain the alternating sign disclination ensembles and (ii) graphene with periodic distribution of disclination quadrupoles. Electronic band structures of disclinated graphene crystals are calculated in the framework of density functional theory (DFT) approach. The evolution of the Dirac cone and magnitude of band gap in the band structure reveal a dependence on the density of disclination quadrupoles and alternating sign disclinations. The electronic properties of graphene with disclination ensembles are discussed.

ChemInform Abstract: Redox Potentials and Acidity Constants from Density Functional Theory Based Molecular Dynamics

ChemInform ◽  
2015 ◽  
Vol 46 (11) ◽  
pp. no-no
Author(s):  
Jun Cheng ◽  
Xiandong Liu ◽  
Joost Vande Vondele ◽  
Marialore Sulpizi ◽  
Michiel Sprik
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Density Functional ◽  
Redox Potentials ◽  
Acidity Constants ◽  
Functional Theory

scholarly journals The influence of the grafted aryl groups on the solvation properties of the graphyne and graphdiyne - a MD study

2019 ◽  
Vol 17 (1) ◽  
pp. 703-710 ◽  
Author(s):  
Avni Berisha
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Density Functional Theory ◽  
Density Functional ◽  
Phenyl Group ◽  
Functional Theory ◽  
Adsorption Sites ◽  
Water As Solvent ◽  
Non Covalent Interactions ◽  
Covalent Interactions

AbstractThe mechanism of the adsorption and grafting of diazonium cations onto the surface of graphyne and graphdiyne was investigated using Density Functional Theory (DFT). The adsorption energy (both in vacuum and water as solvent) of the phenyl diazonium cation was evaluated at three different positions of the graphyne and graphdiyne surface. Moreover, the lowest energy adsorption sites were used to calculate and plot Non-covalent Interactions (NCI). The Bond Dissociation Energy (BDE) results (up to 66 kcal/mol) for the scission of the phenyl group support the remarkable stability of the grafted layer. As both of these materials are non-dispersible in aqueous solution, in this work through the use of Molecular Mechanics (MM) and Molecular Dynamics (MD) we explored also the effect of the grafted substituted aryl groups derived from aryldiazonium salts onto the solvation properties of these materials.

Molecular Docking, Drug-Likeness and ADMET Analysis, Application of Density Functional Theory (DFT) and Molecular Dynamics (MD) Simulation to the Phytochemicals from Withania Somnifera as a Potential Antagonist of Estrogen Receptor Alpha (ER-α)

2020 ◽  
Vol 16 ◽  
Author(s):  
Alamgir Hossain
Keyword(s):  
Breast Cancer ◽  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Estrogen Receptor ◽  
Molecular Docking ◽  
Density Functional ◽  
Estrogen Receptor Alpha ◽  
Md Simulation ◽  
Withania Somnifera ◽  
Functional Theory

Introduction: Breast cancer is one of the leading causes of death of women every year. Estrogen receptor alpha (ER-α) is an important pathway that is responsible for the development of breast cancer. Tamoxifen is the most commonly used to treat breast cancer. But the main drawback of using the drug is that it increases the risk of uterine cancer, stroke,and pulmonary embolism. Methods: In this research, the in-silico approach was followed to get the anticancer agent from Withania somnifera as the root extract of the plant is active against breast cancer. For this, 15 bioactive molecules were subjected to molecular docking and got 9 molecules comparing the consensus binding affinity of H3B-9224. Results: After rescoring, drug-likeness analysis, and ADMET analysis of the molecules were done and 3 molecules remained. These 3 molecules showed good ADMET properties which arecrucial requirements in the drug discovery process. Their activity was checked by applying density functional theory (DFT) and all of them showed good reactivity. Their binding interaction was also evaluated. Conclusion: Finally, the stability of those molecules checked by applying molecular dynamics (MD) simulation. After this simulation, 2 molecules remained that had good stability with the protein during the simulation period.

scholarly journals Redox Potentials and Acidity Constants from Density Functional Theory Based Molecular Dynamics

2014 ◽  
Vol 47 (12) ◽  
pp. 3522-3529 ◽  
Author(s):  
Jun Cheng ◽  
Xiandong Liu ◽  
Joost VandeVondele ◽  
Marialore Sulpizi ◽  
Michiel Sprik
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Density Functional ◽  
Redox Potentials ◽  
Acidity Constants ◽  
Functional Theory
Sign in / Sign up

Export Citation Format

Share Document