Structure of the first-shell active in metallolactamse: effect of water ligands

Article Abstract:

The behavior of the first-shell active site of metallolactamases as a function of water both bound directly as zinc ligand and hydrogen bonded to protein-residue ligands in the active site and as a function of metal-metal distance is studied. The results suggested that structures that differ form the crystals could play a role in the reaction or in the initial stages of metal binding, as indicated by the UV-visible spectrum observed in the cobalt-substituted enzyme.

Analysis, Binding sites (Biochemistry), Active sites (Biochemistry), Spectra, Hydrogen bonding

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The filling potential method: A method for estimating the free energy surface for protein-ligand docking

Article Abstract:

A molecular simulation method suitable for estimation of binding free energy called the filling potential method, based on the concept of the Taboo search, which is a type of self-avoiding random walk consisting of a cycle of local-minimum searches and transition state searches is developed. The method searches for and determines the suitable reaction coordinated by the successive generation of umbrella potentials based on its trajectory analysis.

Binding energy, Atomic properties

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Supramolecular structures of zinc (II) (8-quinolinolato) chelates

Article Abstract:

The oligomeric purity and stability of zinc (II) (8-quinolinolato) (Znq2) and its methylated derivatives is investigated. A combination of theoretical modeling of oligomerization energetics leading to supramoleclar structures and experimental size-exclusion chromatography studies is used to conduct the investigation.

Chelates

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