scholarly journals The mechanism of aquaporin inhibition by gold compounds elucidated by biophysical and computational methods

2017 ◽  
Vol 53 (27) ◽  
pp. 3830-3833 ◽  
Author(s):  
Andreia de Almeida ◽  
Andreia F. Mósca ◽  
Darren Wragg ◽  
Margot Wenzel ◽  
Paul Kavanagh ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Computational Methods ◽  
Density Functional ◽  
Electrochemical Studies ◽  
Functional Theory ◽  
Mechanism Of Inhibition ◽  
Gold Compounds ◽  
First Time

The mechanism of inhibition of water and glycerol permeation via human aquaglyceroporin-3 (AQP3) by gold(iii) complexes has been described, for the first time, using molecular dynamics (MD), combined with density functional theory (DFT) and electrochemical studies.

Synthesis, density functional theory, molecular dynamics and electrochemical studies of 3-thiopheneacetic acid-capped gold nanoparticles

2011 ◽  
Vol 1006 (1-3) ◽  
pp. 494-501 ◽  
Author(s):  
Ndabenhle M. Sosibo ◽  
Phumlane S. Mdluli ◽  
Philani N. Mashazi ◽  
Busiswa Dyan ◽  
Neerish Revaprasadu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Gold Nanoparticles ◽  
Density Functional ◽  
Electrochemical Studies ◽  
Functional Theory

On the aqueous solvation of AsO(OH)3vs. As(OH)3. Born–Oppenheimer molecular dynamics density functional theory cluster studies

2018 ◽  
Vol 20 (24) ◽  
pp. 16568-16578 ◽  
Author(s):  
A. Ramírez-Solís ◽  
J. I. Amaro-Estrada ◽  
C. I. León-Pimentel ◽  
J. Hernández-Cobos ◽  
S. E. Garrido-Hoyos ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Aqueous Solvation ◽  
First Time

BOMD simulations were used to reveal the hydration features of As(OH)3 and (for the first time) AsO(OH)3 in aqueous solution.

Graphene adlayer growth between nonepitaxial graphene and Ni(111) substrate: a promising theoretical scheme

2020 ◽  
Author(s):  
Lijuan Meng ◽  
Jinlian Lu ◽  
Yujie Bai ◽  
Lili Liu ◽  
Tang Jingyi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Chemical Vapor Deposition ◽  
Molecular Dynamics Simulations ◽  
Vapor Deposition ◽  
Density Functional ◽  
Chemical Vapor ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Dynamics Simulations

Understanding the fundamentals of chemical vapor deposition bilayer graphene growth is crucial for its synthesis. By employing density functional theory calculations and classical molecular dynamics simulations, we have investigated the...

scholarly journals Ab initio molecular dynamics of hydrogen on tungsten surfaces

2021 ◽  
Author(s):  
Alberto Rodríguez-Fernández ◽  
Laurent Bonnet ◽  
Pascal Larrégaray ◽  
Ricardo Díez Muiño
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Ab Initio Molecular Dynamics ◽  
Dissociation Process ◽  
Functional Theory ◽  
Classical Molecular Dynamics ◽  
Hydrogen Molecules

The dissociation process of hydrogen molecules on W(110) was studied using density functional theory and classical molecular dynamics.

Diffusion of silver in titanium nitride: Insights from density functional theory and molecular dynamics

2021 ◽  
Vol 556 ◽  
pp. 149738
Author(s):  
Veniero Lenzi ◽  
Albano Cavaleiro ◽  
Filipe Fernandes ◽  
Luís Marques
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Titanium Nitride ◽  
Density Functional ◽  
Functional Theory

Diamond {111} Surface: Graphitization or Reconstruction?

1995 ◽  
Vol 383 ◽  
Author(s):  
G. Jungnickel ◽  
D. Porezag ◽  
Th. Frauenheim ◽  
W. R. L. Lambrecht ◽  
B. Segall ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Density Functional ◽  
Tight Binding ◽  
Diamond Growth ◽  
Functional Theory ◽  
Surface Phases ◽  
Surface Graphitization

ABSTRACTThe reconstruction of the diamond {1111} surface is re-examined by means of density functional theory based tight-binding molecular dynamics. Evidence is found for competition between a graphitizing tendency leading to an unreconstructed but relaxed 1 × 1 surface and a π-bonded chain-like 2 × 1 reconstruction. The implications of the possible co-existence of these two distinct surface phases for diamond growth are discussed.

Interaction of Carbon Nanotube with Ethylene Glycol–Water Binary Mixture: A Molecular Dynamics and Density Functional Theory Investigation

2012 ◽  
Vol 116 (7) ◽  
pp. 4365-4373 ◽  
Author(s):  
K. Balamurugan ◽  
Prathab Baskar ◽  
R. Mahesh Kumar ◽  
Sumitesh Das ◽  
Venkatesan Subramanian
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Carbon Nanotube ◽  
Binary Mixture ◽  
Ethylene Glycol ◽  
Density Functional ◽  
Functional Theory
Sign in / Sign up

Export Citation Format

Share Document