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.

Protonation-modulated localization of excess electrons in histidine aqueous solutions revealed by ab initio molecular dynamics simulations: anion-centered versus cation-centered localization

2017 ◽  
Vol 19 (21) ◽  
pp. 13807-13818
Author(s):  
Liang Gao ◽  
Yuxiang Bu
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Molecular Dynamics Simulation ◽  
Aqueous Solutions ◽  
Ab Initio ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Excess Electrons ◽  
Dynamics Simulations

In this work, we present an ab initio molecular dynamics simulation study on the interaction of an excess electron (EE) with histidine in its aqueous solution.

Ab Initio Molecular Dynamics Simulation of Oxygen Adsorption and Electron Transfer on SOFC Cathode

2015 ◽  
Vol 68 (1) ◽  
pp. 3229-3237
Author(s):  
S. Sugiura ◽  
Y. Shibuta ◽  
K. Shimamura ◽  
M. Misawa ◽  
F. Shimojo ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Electron Transfer ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Oxygen Adsorption ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Sofc Cathode
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