scholarly journals Performance Analysis of Different Computational Architectures: Molecular Dynamics in Application to Protein Assemblies, Illustrated by Microtubule and Electron Transfer Proteins

2018 ◽  
Vol 5 (4) ◽  
Keyword(s):  
Molecular Dynamics ◽  
Electron Transfer ◽  
Performance Analysis ◽  
Protein Assemblies ◽  
Electron Transfer Proteins

Characterization of Electron Transfer Proteins

1995 ◽  
pp. 113-149 ◽  
Author(s):  
Liang Chen ◽  
Ming-Y. Liu ◽  
Jean Le Gall
Keyword(s):  
Electron Transfer ◽  
Electron Transfer Proteins

scholarly journals Molecular dynamics and charge transport in organic semiconductors: a classical approach to modeling electron transfer

2017 ◽  
Vol 8 (4) ◽  
pp. 2597-2609 ◽  
Author(s):  
Kenley M. Pelzer ◽  
Álvaro Vázquez-Mayagoitia ◽  
Laura E. Ratcliff ◽  
Sergei Tretiak ◽  
Raymond A. Bair ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Electron Transfer ◽  
Charge Transfer ◽  
Charge Transport ◽  
Ab Initio ◽  
Organic Semiconductors ◽  
Multiscale Approach ◽  
Classical Approach ◽  
Classical Molecular Dynamics

Using ab initio calculations of charges in PCBM fullerenes, a multiscale approach applies classical molecular dynamics to model charge transfer.

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