First principles calculations of thermodynamics and kinetic parameters and molecular dynamics simulations of acetylcholinesterase reactivators: can mouse data provide new insights into humans?

2012 ◽  
Vol 30 (5) ◽  
pp. 546-558 ◽  
Author(s):  
Karina S. Matos ◽  
Elaine F.F. da Cunha ◽  
Arlan da Silva Gonçalves ◽  
Alan Wilter ◽  
Kamil Kuča ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Kinetic Parameters ◽  
First Principles ◽  
First Principles Calculations ◽  
Dynamics Simulations ◽  
Acetylcholinesterase Reactivators

Stringlike Chemisorption and Rapid Dissociation of As4 and Sb4 on Si(100)

1992 ◽  
Vol 280 ◽  
Author(s):  
J. Gryko ◽  
R. E. Allen
Keyword(s):  
Molecular Dynamics ◽  
High Temperature ◽  
Molecular Dynamics Simulations ◽  
First Principles ◽  
First Principles Calculations ◽  
Dynamics Simulations

ABSTRACTDodson-type potentials have been constructed for As-As, Si-As, Sb-Sb, and Si-Sb interactions. The parameters were determined by fitting to the energies obtained in first-principles calculations for As-Si and Sb-Si clusters with a variety of geometries. These potentials have been applied in molecular dynamics simulations of As4 and Sb4 chemisorbing on Si(100) at high temperature (900K). We find that both molecules tend to chemisorb in stringlike configurations, and that dissociation into two dimers can occur within only a few picoseconds.

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