Nonadiabatic histidine dissociation of hexacoordinate heme in neuroglobin protein
2010 (English)In: Journal of Physical Chemistry A, ISSN 1089-5639, E-ISSN 1520-5215Article in journal (Refereed) Published
In the present work, density functional theory and canonical nonadiabatic Monte Carlo transition state theory have been used to investigate histidine dissociation process from the hexacoordinate heme in Ngb protein. The potential energy surfaces (PES) of the lowest singlet, triplet, and quintet states are calculated by stepwise optimization along with the histidine dissociation pathway. Based on the calculated two-dimensional PES, the histidine dissociation rates for the spin-forbidden processes via singlet to triplet and singlet to quintet transitions have been calculated by the nonadiabatic Monte Carlo transition state theory in canonical ensemble. The present study provides a quantitative description on spin-forbidden histidine dissociation processes.
Place, publisher, year, edition, pages
America: American Chemical Society , 2010.
density functional theory, canonical nonadiabatic Monte Carlo transition state theory, potential energy surface, heme, neuroglobin
Physical Chemistry Atom and Molecular Physics and Optics
IdentifiersURN: urn:nbn:se:kth:diva-11901DOI: 10.1021/jp909887dISI: 000273948100047ScopusID: 2-s2.0-77249172674OAI: oai:DiVA.org:kth-11901DiVA: diva2:288605
QC 201007192010-01-292010-01-212011-11-06Bibliographically approved