Gaseous bradykinin and its singly, doubly, and triply protonated forms: A first-principles study
Article Abstract:
The conformers of gaseous bradykinin, BK, and its protonated forms, were examined theoretically using a combination of the Merck molecular field, Hartree-Fock, and density functional theory. The gas-phase basicity of [BK + H][.sup.+] estimated from the calculated protonation energy is in accord with published experimental basicity.
Publisher: American Chemical Society
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
Chemical reactions, Hartree-Fock approximation
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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Reaction mechanism of the vitamin K-dependent glutamate carboxylase: a computational study
Article Abstract:
A computational study to discuss the reaction mechanism of the K-dependent vitamin, glutamate carboxylase is conducted.
Publisher: American Chemical Society
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
Analysis, Glutamate, Vitamin K, Mechanical properties, Structure, Spin coupling
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
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Subjects list: Research, Density functionals, Density functional theory
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