Understanding the hydrogen transfer mechanism for the biodegradation of 2,4,6-trinitrotoluene catalyzed by pentaerythritol tetranitrate reductase: molecular dynamics simulations

2018 ◽  
Vol 20 (17) ◽  
pp. 12157-12165 ◽  
Author(s):  
Zhilin Yang ◽  
Junxian Chen ◽  
Yang Zhou ◽  
Hui Huang ◽  
Dingguo Xu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Hydrogen Transfer ◽  
Transfer Mechanism ◽  
Pentaerythritol Tetranitrate ◽  
Toxic Pollutant ◽  
Dynamics Simulations

The explosive 2,4,6-trinitrotoluene (TNT) is a highly toxic pollutant.

scholarly journals Dynamics of the excited-state hydrogen transfer in a (dG)·(dC) homopolymer: intrinsic photostability of DNA

2018 ◽  
Vol 9 (41) ◽  
pp. 7902-7911 ◽  
Author(s):  
Antonio Francés-Monerris ◽  
Hugo Gattuso ◽  
Daniel Roca-Sanjuán ◽  
Iñaki Tuñón ◽  
Marco Marazzi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Excited State ◽  
Molecular Dynamics Simulations ◽  
Hydrogen Transfer ◽  
Proton Transfers ◽  
Out Of Plane ◽  
Dynamics Simulations

Multiscale molecular dynamics simulations reveal out-of-plane distortions that favour DNA photostability. A novel photostability mechanism involving four proton transfers and triggered by a nearby Na+ ion is also unveiled.

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