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.

Science & research, Research, Amino acid sequence, Amino acid sequencing, Protein-protein interactions

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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.

Nuclear magnetic resonance spectroscopy, Spectra, Acetylene, Mechanical properties, Structure

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