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Nonadiabatic histidine dissociation of hexacoordinate heme in neuroglobin protein
KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).
KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).
KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).ORCID iD: 0000-0003-0007-0394
2010 (English)In: Journal of Physical Chemistry A, ISSN 1089-5639, E-ISSN 1520-5215Article in journal (Refereed) Published
Abstract [en]

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.
Keyword [en]
density functional theory, canonical nonadiabatic Monte Carlo transition state theory, potential energy surface, heme, neuroglobin
National Category
Physical Chemistry Atom and Molecular Physics and Optics
Identifiers
URN: urn:nbn:se:kth:diva-11901DOI: 10.1021/jp909887dISI: 000273948100047Scopus ID: 2-s2.0-77249172674OAI: oai:DiVA.org:kth-11901DiVA: diva2:288605
Note
QC 20100719Available from: 2010-01-29 Created: 2010-01-21 Last updated: 2017-12-12Bibliographically approved
In thesis
1. Theoretical Studies on Kinetics of Molecular Excited States
Open this publication in new window or tab >>Theoretical Studies on Kinetics of Molecular Excited States
2010 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

HTML clipboardKinetics on molecular excited states is a challenging subject in the field of theoretical chemistry. This thesis pays attention to theoretical studies on kinetics of photo-induced processes, including photo-chemical reactions, radiative and non-radiative transitions (intersystem crossing and internal conversion) in molecular and bio-related systems.

One- or multi- dimensional potential energy surfaces (PESs) not only provide qualitative mechanistic explanation for excited state decay, but also make it possible to perform kinetic simulations. We have constructed several types of PESs by using computational methods of high-accuracy for a variety of systems of interest. In particular, density functional theory (DFT) and couple cluster singles and doubles (CCSD) method are employed to build PESs of the ground and lowest triple states. For medium-sized molecules, the complete active space self-consistent (CASSCF) method is used for constructing the PESs of excited states.

Various kinetic theories for the decay processes of excite states are briefly introduced, in particularly adiabatic and nonadiabatic Rice–Ramsperger–Kassel -Marcus (RRKM) approaches for the kinetics of nonradiative decay of excited 2-aminopridine molecule. Special attention has been devoted to Monte Carlo transition state theory which can provide an efficient way to predict the rate of nonradiative transitions of polyatomic molecules on multi-dimensional PESs. Examples of Monte Carlo simulations on the intersystem crossing of isocyanic acid and a model molecule of hexacoordinate heme, as well as internal conversion process for 2-amininopyridine dimer and the adenine-thymine base pair are presented.

Place, publisher, year, edition, pages
Stockholm: KTH, 2010. 62 p.
Series
Trita-BIO-Report, ISSN 1654-2312 ; 2010:2
National Category
Theoretical Chemistry
Identifiers
urn:nbn:se:kth:diva-11994 (URN)978-91-7415-551-8 (ISBN)
Public defence
2010-03-05, FB 53 Svedbergssalen, Roslagstullsbacken 21, AlbaNova, Stockholm, 10:00 (English)
Opponent
Supervisors
Note
QC20100720Available from: 2010-02-09 Created: 2010-02-08 Last updated: 2012-03-28Bibliographically approved

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Luo, Yi

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