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Chemicals, plastics and rubber industries

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Bridge-mediated two-electron transfer via delocalized bridge orbitals

Article Abstract:

A theoretical study is conducted on the bridge mediated two-electron transfer (TET) in a donor-acceptor (D-A) complex. A type bridge is considered where the intersite coupling in the bridge becomes so large that the TET proceeds along delocalized bridges states but against the background of fast vibrational transitions within and between the states.

Author: May, V., Froment, M., Lincot, D., Guillemoles, J. F., Petrov, E. G., Zelinskyy, Ya. R.
Publisher: American Chemical Society
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
Observations, Electron transport, Chemistry, Physical and theoretical, Physical chemistry, Electron donor-acceptor complexes

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Tight-binding "dihedral orbitals" approach to the degree of folding of macromolecular chains

Article Abstract:

Tight-binding molecular approach based on the linear combination of 'dihedral orbitals' is developed for quantifying the degree of folding of a macromolecular chain. The use of the dihedral energy and the partition function in structure-property studies of proteins is illustrated by studying the binding of steroids to DB3 antibody.

Author: Estrada, Ernesto
Publisher: American Chemical Society
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
Proteins, Protein structure, Chemical properties, Steroids (Organic compounds), Atomic orbitals, Steroids

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