Molecular Dynamics Simulations of Bimolecular Electron Transfer: the Distance-Dependent Electronic Coupling

2021 ◽  
Author(s):  
Christopher A. Rumble ◽  
Eric Vauthey
Keyword(s):  
Molecular Dynamics ◽  
Electron Transfer ◽  
Molecular Dynamics Simulations ◽  
Electronic Coupling ◽  
Dynamics Simulations

scholarly journals Storage, transport, release: heme versatility in nitrite reductase electron transfer studied by molecular dynamics simulations

2015 ◽  
Vol 17 (6) ◽  
pp. 4483-4491 ◽  
Author(s):  
Anna Bauß ◽  
Thorsten Koslowski
Keyword(s):  
Molecular Dynamics ◽  
Electron Transfer ◽  
Molecular Dynamics Simulations ◽  
Campylobacter Jejuni ◽  
Nitrite Reductase ◽  
Thermodynamic Integration ◽  
Wolinella Succinogenes ◽  
Dynamics Simulations ◽  
Kinetics Of

Using molecular dynamics simulations of the thermodynamic integration type, we study the energetics and kinetics of electron transfer through the nitrite reductase enzyme of Sulfurospirillum deleyianum, Wolinella succinogenes and Campylobacter jejuni.

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