Coordination properties of a metal chelator clioquinol to Zn2+ studied by static DFT and ab initio molecular dynamics

2015 ◽  
Vol 17 (20) ◽  
pp. 13582-13589 ◽  
Author(s):  
Luis Rodríguez-Santiago ◽  
Jorge Alí-Torres ◽  
Pietro Vidossich ◽  
Mariona Sodupe
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
First Principles ◽  
Ab Initio Molecular Dynamics ◽  
Coordination Properties ◽  
Metal Chelator ◽  
Explicit Solvent ◽  
Dynamics Simulations ◽  
High Coordination

Explicit solvent first principles molecular dynamics simulations of Zn2+–clioquinol predict high coordination geometries.

Proton transport mechanism of imidazole, triazole and phosphoric acid mixtures from ab initio molecular dynamics simulations

2015 ◽  
Vol 17 (45) ◽  
pp. 30551-30559 ◽  
Author(s):  
Swagata Pahari ◽  
Sudip Roy
Keyword(s):  
Molecular Dynamics ◽  
Phosphoric Acid ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
First Principles ◽  
Proton Transport ◽  
Transport Mechanism ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations

We have performed first principles molecular dynamics simulations to elucidate the mechanism and role of 1,2,3-triazole in proton transport while it is mixed with phosphoric acid (PA) and a phosphoric acid imidazole mixture.

Ab Initio Molecular Dynamics Simulations of an Excited State of X-(H2O)3(X = Cl, I) Complex

2005 ◽  
Vol 109 (42) ◽  
pp. 9419-9423 ◽  
Author(s):  
M. Kołaski ◽  
Han Myoung Lee ◽  
Chaeho Pak ◽  
M. Dupuis ◽  
Kwang S. Kim
Keyword(s):  
Molecular Dynamics ◽  
Excited State ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations
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