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Start Over Descriptor "zinc cation" Publisher springer netherlands
6 results on '"zinc cation"'

5. Potential Energy Surfaces of Metal-Ligand Interactions Obtained using Density Functional Theory

Author

Tiziana Marino, Tzonka Mineva, Marirosa Toscano, Nino Russo, and Emilia Sicilia

Subjects
biology, Chemistry, Ligand, Potential energy, Metal, Computational chemistry, visual_art, Carbonic anhydrase, Glycine, Potential energy surface, visual_art.visual_art_medium, biology.protein, Density functional theory, Zinc cation
Abstract

In this paper we will show the potentialities of density functional theory to build-up the potential energy surfaces of a series of reactions in which metals are involved. The studied processes are: • A1CN—AINC • A1 + H2O • Cu+ + Glycine • Sc+ + H2O • CO2 activation in carbonic anhydrase

Published
2000
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6. Theoretical Studies on Models of the Active Site of Carbonic Anhydrase

Author

A. Pullman and D. Demoulin

Subjects
Carbonic acid, biology, Chemistry, Ab initio, Active site, chemistry.chemical_element, Zinc, Pseudopotential, Crystallography, chemistry.chemical_compound, Chain (algebraic topology), Carbonic anhydrase, biology.protein, Zinc cation
Abstract

Theoretical ab initio pseudopotential SCF computations performed on a model of the Glu 106 – Thr 199 – water H-bonded chain, free and bound to the zinc cation at the active site of carbonic anhydrase show that whereas the Glu – Thr – water form of the unbound chain is stable, the same chain, when bound to zinc, is more stable in the Glu - Thr - OH form, and the proton-relay process to that form occurs with no barrier.

Published
1979
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