Zum Circulardichroismus von Disulfidbrücken in Proteinen. Teil 2. Vergleichende CNDO/S- und INDO/S-CI-Rechnungen

Rotatory strengths for H conformers based on X-ray data for ribonuclease A, 2-, and 4-zinc-insuline-dimers have been calculated with some CNDO/S- and INDO/S-versions. The best agreement between their calculated signs and those predicted by the quadrant rule and Rauk’s valence basis set ab initio cal...

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Veröffentlicht in:Zeitschrift für Naturforschung. A, A journal of physical sciences A journal of physical sciences, 1987-04, Vol.42 (4), p.361-366
Hauptverfasser: Schleker, Wolfgang, Fleischhauer, Jörg
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container_title Zeitschrift für Naturforschung. A, A journal of physical sciences
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creator Schleker, Wolfgang
Fleischhauer, Jörg
description Rotatory strengths for H conformers based on X-ray data for ribonuclease A, 2-, and 4-zinc-insuline-dimers have been calculated with some CNDO/S- and INDO/S-versions. The best agreement between their calculated signs and those predicted by the quadrant rule and Rauk’s valence basis set ab initio calculations are found with the CNDUV-version of CNDO/S. A choice of β = - 11.5 eV within this method improves the calculated transition wavelengths compared to observed ones.
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title Zum Circulardichroismus von Disulfidbrücken in Proteinen. Teil 2. Vergleichende CNDO/S- und INDO/S-CI-Rechnungen
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