Title : Ab initio molecular dynamics study of the electronic structure of superoxide radical anion in solution.

Pub. Date : 2009 Feb 5

PMID : 19192492






2 Functional Relationships(s)
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1 Ab intitio molecular dynamics simulation of the electronic structure of the aqueous superoxide anion (O2(-)) has been carried out using the Car-Parrinello density functional theory at 298 and 310 K. The modeling system consists of one O2(-) solvated in 31 water molecules. Superoxides immunoglobulin kappa variable 1D-39 Homo sapiens
2 Ab intitio molecular dynamics simulation of the electronic structure of the aqueous superoxide anion (O2(-)) has been carried out using the Car-Parrinello density functional theory at 298 and 310 K. The modeling system consists of one O2(-) solvated in 31 water molecules. Superoxides immunoglobulin kappa variable 1D-39 Homo sapiens