Projects funded by the NCN

Information on the principal investigator and host institution

Information of the project and the call

Keywords

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Theoretical investigation of photochemical cobalt-carbon bond breaking in B12 cofactors.

2013/09/B/ST4/03014

Keywords:

B12 cofactors methylcobalamin adenosylcobalamin,enzymatic catalysis photodissociation electronically excited states cleavage of the Co-C bond homolysis DFT TDFDT QM/MM

Descriptors:

  • ST4_15: Colloid chemistry
  • ST4_13: Solid-state chemistry, surface physicochemistry

Panel:

ST4 - Chemistry: physical chemistry/chemical physics, theoretical chemistry, analytical chemistry, inorganic chemistry, organic chemistry, method development

Host institution :

Uniwersytet Śląski w Katowicach, Wydział Matematyki, Fizyki i Chemii

woj. śląskie

Other projects carried out by the institution 

Principal investigator (from the host institution):

dr hab. Maria Jaworska 

Number of co-investigators in the project: 4

Call: OPUS 5 - announced on 2013-03-15

Amount awarded: 267 200 PLN

Project start date (Y-m-d): 2014-02-12

Project end date (Y-m-d): 2016-08-11

Project duration:: 30 months (the same as in the proposal)

Project status: Project settled

Equipment purchased [PL]

  1. Serwer DELL Poweredge R530, 2 procesory INTEL XEON E5-2603, RAM 96 GB, HDD 16 TB.
  2. Stacja robocza DELL PRECISION T5810, procesor Intel Xeon E5-1620v3, RAM 16 GB, HDD 1 TB (4 516 PLN)
  3. Wieloprocesorowa platforma serwerowa z czterema 16 rdzeniowymi procesorami, 128 GB RAM, 1.2 TB HDD (2 szt.) (80 000 PLN)

Information in the final report

  • Publication in academic press/journals (9)
  1. Photolytic properties of cobalamins: a theoretical perspective
    Authors:
    P. M. Kozlowski, B. D. Garabato, P. Lodowski, M. Jaworska
    Academic press:
    Dalton Transactions (rok: 2016, tom: 45, strony: 4457-4470), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/c5dt04286k - link to the publication
  2. Mechanism of Co–C photodissociation in adenosylcobalamin
    Authors:
    B. D. Garabato, P. Lodowski, M. Jaworskab, P. M. Kozlowski
    Academic press:
    Physical Chemistry Chemical Physics (rok: 2016, tom: 18, strony: 19070-19082), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/C6CP02136K - link to the publication
  3. Mechanism of Co-C Bond Photolysis in Methylcobalamin: Influence of Axial Base
    Authors:
    P. Lodowski, M. Jaworska, B. D. Garabato, P. M. Kozlowski
    Academic press:
    The Journal of Physical Chemistry A (rok: 2015, tom: 119, strony: 3913-3928), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/jp5120674 - link to the publication
  4. TD-DFT Insight into Photodissociation of Co-C Bond in Coenzyme B12
    Authors:
    H. Liu, K. Kornobis, P. Lodowski, M. Jaworska, P. M. Kozlowski
    Academic press:
    Frontiers in Chemistry, Theoretical and Computational Chemistry (rok: 2014, tom: 1, strony: 45303), Wydawca: Frontiers in Chemistry
    Status:
    Published
    DOI:
    10.3389/fchem.2013.00041 - link to the publication
  5. The Role of Spin-Orbit Coupling in the Photolysis of Methylcobalamin
    Authors:
    T. Andruniów, P. Lodowski, B. Garabato, M. Jaworska, P. Kozlowski
    Academic press:
    Journal of Chemical Physics (rok: 2016, tom: 144, strony: 124305 1-12), Wydawca: American Institute of Physics
    Status:
    Published
    DOI:
    10.1063/1.4943184 - link to the publication
  6. Electronically excited states of cob(II)alamin: insights from CASSCF/XMCQDPT2 and TD-DFT calculations
    Authors:
    B. D. Garabato, N. Kumar, P. Lodowski, M. Jaworska, P. M. Kozlowski
    Academic press:
    Physical Chemistry Chemical Physics (rok: 2016, tom: 18, strony: 4513-4526), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/c5cp06439b - link to the publication
  7. Mechanism of Co−C Bond Photolysis in the Base-On Form of Methylcobalamin
    Authors:
    P. Lodowski, M. Jaworska, T. Andruniów, B. D. Garabato, P. M. Kozlowski
    Academic press:
    The Journal of Physical Chemistry A (rok: 2014, tom: 118, strony: 11718−11734), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/jp508513p - link to the publication
  8. Mechanism of the S1 excited state internal conversion in vitamin B12
    Authors:
    P. Lodowski, M. Jaworska, T. Andruniów, B. D. Garabato, P. M. Kozlowski
    Academic press:
    Physical Chemistry Chemical Physics (rok: 2014, tom: 16, strony: 18675-18679), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/c4cp02465f - link to the publication
  9. Photostability of Hydroxocobalamin: Ultrafast Excited State Dynamics and Computational Studies
    Authors:
    T. E. Wiley, W. R. Miller, N. A. Miller, R. J. Sension, P. Lodowski, M. Jaworska, P. M. Kozlowski
    Academic press:
    The Journal of Physical Chemistry Letters (rok: 2016, tom: 7, strony: 143-147), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jpclett.5b02333 - link to the publication

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