Inhibitor binding by metallo-[beta]-lactamase IMP-1 from Pseudomonas aeruginosa: quantum mechanical/molecular mechanical simulations
Article Abstract:
The dynamics of the IMP-1 enzyme complexed with three prototypical inhibitors are examined by using a quantum mechanical/molecular mechanical (QM/MM) method, which is based on the self-consistent-charge density-functional tight-binding model. The inhibitors have anchored themselves in the enzyme active site by direct coordination with the two zinc ions, displacing the hydroxide nucleophile that bridges the two zinc ions, and they have interacted with many active-site residues and those in two mobile loops.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
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Molecular dynamics and density functional studies of substrate binding and catalysis of arginine deiminase
Article Abstract:
The molecular dynamics are applied for the wildtype arginine deiminase (ADI) and various mutants to analyze the active-site dynamics of arginine deiminase (ADI) complexed with the arginine substance. It is inferred that the nucleophilic attack of the ADI Cys thiol at the guanidino carbon of the substrate is started by substrate-mediated proton transfer to a His residue in the catalytic triad (Cys-His-Glu) and the active-site residue affect the reaction profile significantly.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
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Quantum dynamics of the H{O.sub.2] --> O OH reaction on an accurate ab initio potential energy surface
Article Abstract:
The exact time-dependent and time-independent quantum mechanical studies of the title reaction on an accurate ab initio potential energy surface (PES) are reported. The quantum results for the state-resolved reaction probabilities (J > 0) have indicated that they are significantly different from the existing dynamic results on the DMBE-IV PES.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
User Contributions:
Comment about this article or add new information about this topic:
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