A Potential Mechanism for Cu2+Reduction, β-Cleavage, and β-Sheet Initiation Within The N-Terminal Domain of the Prion Protein: Insights from Density Functional Theory and Molecular Dynamics Calculations

2009 ◽  
Vol 72 (17-18) ◽  
pp. 1040-1059 ◽  
Author(s):  
M. Jake Pushie ◽  
Hans J. Vogel
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Prion Protein ◽  
Density Functional ◽  
Potential Mechanism ◽  
Functional Theory ◽  
Terminal Domain ◽  
Molecular Dynamics Calculations ◽  
Β Sheet

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.

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