scholarly journals Allosteric Control of Naphthalene Diimide Encapsulation and Electron Transfer in Porphyrin Containers: Photophysical Studies and Molecular Dynamics Simulation

2020 ◽  
Vol 26 (72) ◽  
pp. 17514-17524
Author(s):  
Laura Zanetti‐Polzi ◽  
Ryan Djemili ◽  
Stéphanie Durot ◽  
Valérie Heitz ◽  
Isabella Daidone ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Electron Transfer ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Allosteric Control ◽  
Naphthalene Diimide ◽  
Photophysical Studies

Theoretical analyses of the fluorescence lifetimes of the d-amino acid oxidase–benzoate complex dimer from porcine kidney: molecular dynamics simulation and photoinduced electron transfer

RSC Advances ◽  
2014 ◽  
Vol 4 (96) ◽  
pp. 54096-54108 ◽  
Author(s):  
Arthit Nueangaudom ◽  
Kiattisak Lugsanangarm ◽  
Somsak Pianwanit ◽  
Sirirat Kokpol ◽  
Nadtanet Nunthaboot ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Electron Transfer ◽  
Amino Acid ◽  
Molecular Dynamics Simulation ◽  
Photoinduced Electron Transfer ◽  
Aromatic Amino Acids ◽  
Dynamics Simulation ◽  
Acid Oxidase ◽  
Amino Acid Oxidase ◽  
Electron Transfer Theory

The mechanism of photoinduced electron transfer from benzoate and aromatic amino acids to the excited isoalloxazine in the d-amino acid oxidase–benzoate complex dimer was studied using molecular dynamics simulation and an electron transfer theory.

Excess electron reactivity in amino acid aqueous solution revealed by ab initio molecular dynamics simulation: anion-centered localization and anion-relayed electron transfer dissociation

2015 ◽  
Vol 17 (40) ◽  
pp. 26854-26863 ◽  
Author(s):  
Xiuxiu Wu ◽  
Liang Gao ◽  
Jinxiang Liu ◽  
Hongfang Yang ◽  
Shoushan Wang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Amino Acids ◽  
Electron Transfer ◽  
Molecular Dynamics Simulation ◽  
Electron Transfer Dissociation ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Secondary Electrons ◽  
Acid Aqueous Solution

Radiation-generated secondary electrons can interact with glycine or the backbone parts of amino acids in different modes in aqueous solution.

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