Catalytic Mechanism of Guanine Deaminase: An ONIOM and Molecular Dynamics Study
نویسندگان
چکیده
منابع مشابه
Catalytic mechanism of guanine deaminase: an ONIOM and molecular dynamics study.
The catalytic mechanism of Bacillus subtilis guanine deaminase (bGD), a Zn metalloenzyme, has been investigated by a combination of quantum mechanical calculations using the multilayered ONIOM method and molecular dynamics simulations. In contrast to a previously proposed catalytic mechanism, which requires the bound guanine to assume a rare tautomeric state, the ONIOM calculations showed that ...
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The two-layered ONIOM(B3LYP:MNDO) method has been used to investigate the hydrolytical mechanism of matrix metalloproteinases (MMPs), a large family of zinc-dependent endopeptidases capable of degrading a wide range of macromolecules of the extracellular matrix. Human stromelysin-1 (MMP-3) was chosen as a physiologically important member of the MMP family. As a structural reference, X-ray data ...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry B
سال: 2007
ISSN: 1520-6106,1520-5207
DOI: 10.1021/jp0673056