scholarly journals Molecular Dynamics Simulations of Bimolecular Electron Transfer: Testing the Coulomb Term in the Weller Equation

2020 ◽  
Vol 124 (44) ◽  
pp. 9945-9950
Author(s):  
Christopher A. Rumble ◽  
Giuseppe Licari ◽  
Eric Vauthey
Keyword(s):  
Molecular Dynamics ◽  
Electron Transfer ◽  
Molecular Dynamics Simulations ◽  
Coulomb Term ◽  
Dynamics Simulations ◽  
Transfer Testing

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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