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Chemicals, plastics and rubber industries

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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.

Author: Siu, K.W. Michael, Orlova, Galina, Rodriquez, Christopher F., Yuzhu Guo, Xiaomao Li, Chi-Kit Siu
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

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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.

Author: Ramos, Maria Joao, Silva, Pedro J.
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

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Subjects list: Research, Density functionals, Density functional theory
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