Elastic Vibrations in the Photosynthetic Bacterial Reaction Center Coupled to the Primary Charge Separation: Implications from Molecular Dynamics Simulations and Stochastic Langevin Approach

2015 ◽  
Vol 119 (43) ◽  
pp. 13656-13667 ◽  
Author(s):  
Georgy E. Milanovsky ◽  
Vladimir A. Shuvalov ◽  
Alexey Yu. Semenov ◽  
Dmitry A. Cherepanov
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Reaction Center ◽  
Charge Separation ◽  
Primary Charge Separation ◽  
Bacterial Reaction Center ◽  
Elastic Vibrations ◽  
Langevin Approach ◽  
Dynamics Simulations

Theoretical-computational modeling of photo-induced charge separation spectra and charge recombination kinetics in solution

2014 ◽  
Vol 16 (38) ◽  
pp. 20624-20638 ◽  
Author(s):  
Giovanni Piacente ◽  
Andrea Amadei ◽  
Marco D'Abramo ◽  
Isabella Daidone ◽  
Massimiliano Aschi
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Charge Separation ◽  
Quantum Chemical ◽  
Charge Recombination ◽  
Computational Approach ◽  
Induced Charge ◽  
Dynamics Simulations ◽  
Kinetics Of ◽  
Recombination Kinetics

A computational approach, based on molecular dynamics simulations and quantum-chemical calculations, is proposed for modelling the photo-induced charge separation and the kinetics of the subsequent charge recombination (CR) processes in solution.

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