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Electronic circular dichroism of disulphide bridge: Ab initio quantum-chemical calculations
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
2007 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 127, no 8Article in journal (Refereed) Published
Abstract [en]

Electronic circular dichroism (ECD) parameters of the disulphide chromophore have been calculated for dihydrogen disulphide, dimethyl disulphide, and cystine using density-functional theory, coupled-cluster theory, and multiconfigurational self-consistent field theory. The objective is twofold: first, to examine the performance of the Coulomb-attenuated CAM-B3LYP functional for the calculation of ECD spectra; second, to investigate the dependence of the ECD parameters on the conformation around the disulphide bridge. The CAM-B3LYP functional improves considerably on the B3LYP functional, giving results comparable to CCSD theory and to MCSCF theory in an extended active space. The conformational dependence of the ECD parameters does not change much upon substitution, which is promising for the application of ECD in structural investigations of proteins containing disulphide bridges.

Place, publisher, year, edition, pages
2007. Vol. 127, no 8
Keyword [en]
density-functional theory, correlated molecular calculations, gaussian-basis sets, correlation-energy, configuration-interaction, excited-states, spectra, orbitals, exchange, alanine
URN: urn:nbn:se:kth:diva-16922DOI: 10.1063/1.2759203ISI: 000249156300081ScopusID: 2-s2.0-34548437053OAI: diva2:334965
QC 20100525Available from: 2010-08-05 Created: 2010-08-05Bibliographically approved

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