Improved Whitten-Rabinovitch approximation for the Rice-Ramsperger-Kassel-Marcus calculation of unimolecular reaction rate constants for proteins
Article Abstract:
A consistent and improved method for the Whitten-Rabinovitch (WR) approximation employed in the semi-classical computation of the Rice-Ramsperger-Kassel-Marcus (RRKM) unimolecular reaction rate constant is presented for application to protein reactions. The method proved to be better than the WR calculations method or the Beyer-Swinehart (BS) method and also the RRKM rate constant can be computed instantly without considering the protein mass.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
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Revealing the way of self-complementary dimerization for a shape-persistent macrocycle using density functional theory calculations
Article Abstract:
The preferred geometry and the self-complementary dimerization of a planar shape-persistent dimeric macromolecule are discussed. The dimer is found to exhibit a face-to-face geometry.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
User Contributions:
Comment about this article or add new information about this topic:
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