Classical Molecular Dynamics Model for Coupled Two-Component Plasmas - Ionization Balance and Time Considerations

2010 ◽  
Vol 51 (6) ◽  
pp. 524-528 ◽  
Author(s):  
A. Calisti ◽  
B. Talin
Keyword(s):  
Molecular Dynamics ◽  
Dynamics Model ◽  
Classical Molecular Dynamics ◽  
Two Component ◽  
Ionization Balance

Classical molecular dynamics model for coupled two component plasmas

2007 ◽  
Vol 3 (1-2) ◽  
pp. 52-56 ◽  
Author(s):  
A. Calisti ◽  
T. del Río Gaztelurrutia ◽  
B. Talin
Keyword(s):  
Molecular Dynamics ◽  
Dynamics Model ◽  
Classical Molecular Dynamics ◽  
Two Component

A Conserved Asparagine in a Ubiquitin Conjugating Enzyme Positions the Substrate for Nucleophilic Attack

2018 ◽  
Author(s):  
Walker M. Jones ◽  
Aaron G. Davis ◽  
R. Hunter Wilson ◽  
Katherine L. Elliott ◽  
Isaiah Sumner
Keyword(s):  
Molecular Dynamics ◽  
Quantum Mechanics ◽  
Molecular Mechanics ◽  
Reaction Rates ◽  
Nucleophilic Attack ◽  
Classical Molecular Dynamics ◽  
Ubiquitin Conjugating Enzyme ◽  
Conjugating Enzyme

We present classical molecular dynamics (MD), Born-Oppenheimer molecular dynamics (BOMD), and hybrid quantum mechanics/molecular mechanics (QM/MM) data. MD was performed using the GPU accelerated pmemd module of the AMBER14MD package. BOMD was performed using CP2K version 2.6. The reaction rates in BOMD were accelerated using the Metadynamics method. QM/MM was performed using ONIOM in the Gaussian09 suite of programs. Relevant input files for BOMD and QM/MM are available.

Sign in / Sign up

Export Citation Format

Share Document