Binding of benzylpencillin to metallo-beta-lactamase: A QM/MM study

Article Abstract:

The binding of benzylpencillin to mono-zinc metallo-beta-lactamase from bacillus cereus is investigated in a docking procedure applying a combined quantum mechanical/molecular mechanical method. It is demonstrated that the substitute could bind with the carbonyl oxygen of the lactum ring coordinating to the zinc ion and with the zinc-bound hydroxide ion in position for a nucleophilic attack on the carbonyl carbon of the lactum ring.

Quantum theory, Quantum mechanics, Beta lactamases, Bacillus cereus, Chemical properties

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Dynamics of water molecules in the active-site cavity of human cytochromes P450

Article Abstract:

Molecular dynamics simulations are used to study the dynamics of water molecules in six crystal structures of four human cytochromes P450, 2A6, 2C8, 2C9, and 3A4. The results have shown no water molecules close to the heme iron ion in these simulations of the high-spin ferric state and a few ordered water molecules in the active sites, none of which is conserved in all proteins.

Analysis, Crystals, Crystal structure, Molecular dynamics, Cytochrome P-450, Structure

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Lactam hydrolysis catalyzed by mononuclear metallo-beta-lactamases: a density functional study

Article Abstract:

The density functional method is used to study the breakdown of the tetrahedral intermediate by proton transfer. The hydrolysis of lactam antibiotics are catalyzed by mononuclear metallo-beta-lactamases.

Density functionals, Density functional theory, Hydrolysis, Lactams

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