Title : Molecular dynamics study of human carbonic anhydrase II in complex with Zn(2+) and acetazolamide on the basis of all-atom force field simulations.

Pub. Date : 2016 Jul-Aug

PMID : 27232456






2 Functional Relationships(s)
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1 Molecular dynamics study of human carbonic anhydrase II in complex with Zn(2+) and acetazolamide on the basis of all-atom force field simulations. Acetazolamide carbonic anhydrase 2 Homo sapiens
2 We compute the hydration free energy of Zn(2+), the characteristics of hCAII-Zn(2+) complexation, and the absolute free energy of binding acetazolamide to the hCAII-Zn(2+) complex. Acetazolamide carbonic anhydrase 2 Homo sapiens