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Information on the principal investigator and host institution

Information of the project and the call

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Iron enzymes involved in biosynthesis of antibiotics - molecular activity mechanisms

2011/01/B/ST4/02620

Keywords:

iron enzymes in silico modeling computer simulations reaction mechanisms antibiotics

Descriptors:

  • ST4_14: Catalysis
  • ST4_15: Colloid chemistry

Panel:

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

Host institution :

POLSKA AKADEMIA UMIEJĘTNOŚCI

woj. małopolskie

Other projects carried out by the institution 

Principal investigator (from the host institution):

prof. Ewa Brocławik 

Number of co-investigators in the project: 7

Call: OPUS 1 - announced on 2011-03-15

Amount awarded: 282 000 PLN

Project start date (Y-m-d): 2011-12-01

Project end date (Y-m-d): 2014-11-30

Project duration:: 36 months (the same as in the proposal)

Project status: Project settled

Information in the final report

  • Publication in academic press/journals (5)
  • Articles in post-conference publications (8)
  • Book publications / chapters in book publications (2)
  1. Nitric oxide as a non-innocent ligand in (bio-)inorganic complexes: Spin and electron transfer in FeII-NO Bond
    Authors:
    E. Broclawik, A. Stępniewski, M. Radoń
    Academic press:
    Journal of Inorganic Biochemistry (rok: 2014, tom: 136, strony: 147-153), Wydawca: ELSEVIER SCIENCE INC, 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
    Status:
    Published
    DOI:
    10.1016/j.jinorgbio.2014.01.010 - link to the publication
  2. The role of substrate positioning in the catalytic reaction of 4- hydroxyphenylpyruvate dioxygenase - a QM/MM study
    Authors:
    A. Wojcik, E. Broclawik, Per E.M. Siegbahn, M. Lundberg, G. Moran, T. Borowski
    Academic press:
    Journal of the American Chemical Society (rok: 2014, tom: 136, strony: 14472−14485), Wydawca: Copyright © 2014 American Chemical Society
    Status:
    Published
    DOI:
    10.1021/ja506378u - link to the publication
  3. Oxoferryl species in mononuclear non-heme iron enzymes: Biosynthesis, properties and reactivity from a theoretical perspective
    Authors:
    M. Lundberg, T. Borowski
    Academic press:
    Coord. Chem. Rev. 257 (rok: 2013, tom: 257, strony: 277– 289), Wydawca: SciVerse ScienceDirect
    Status:
    Published
    DOI:
    10.1016/j.ccr.2012.03.047 - link to the publication
  4. Mechanism of Benzylic Hydroxylation by 4-Hydroxymandelate Synthase. A Computational Study.
    Authors:
    A. Wojcik, E. Broclawik, Per E.M. Siegbahn, T. Borowski
    Academic press:
    Biochemistry (rok: 2012, tom: 51 (47), strony: 9570-9580), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/bi3010957 - link to the publication
  5. On the Catalytic Mechanism of (S)-2-Hydroxypropylphosphonic Acid Epoxidase (HppE): A Hybrid DFT Study
    Authors:
    A. Miłaczewska, E. Broclawik, T. Borowski
    Academic press:
    Chemistry - A European Journal (rok: 2013, tom: 19 (2), strony: 771–781), Wydawca: WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
    Status:
    Published
    DOI:
    10.1002/chem.201202825 - link to the publication
  1. Reaction mechanisms of selected mononuclear nonheme oxygenases - insights from computational studies
    Authors:
    T. Borowski, A. Wójcik, A. Miłaczewska
    Conference:
    Book of Abstracts: Modeling & Design of Molecular Materials 2014 (rok: 2014, ), Wydawca: Wroclaw University of Technology
    Data:
    konferencja June 29 - July 3
    Status:
    Published
  2. How subtle differences in enzyme structures affect the re action outcome? Theoretical studies on HMS and HPPD
    Authors:
    A. Wójcik, E. Broclawik, P. E.M Siegbahn, T. Borowski
    Conference:
    Book of Abstracts: Modeling & Design of Molecular Materials 2014 (rok: 2014, ), Wydawca: Wroclaw University of Technology
    Data:
    konferencja June 29 - July 3
    Status:
    Published
  3. Modelling reaction mechanisms of nonheme enzymes producing oxoferryl species
    Authors:
    A. Miłaczewska, A. Wójcik, E. Brocławik, T. Borowski
    Conference:
    Materiały XLIV Ogólnopolskiego Kolokwium Katalitycznego (rok: 2012, ), Wydawca: IKFiP PAN
    Data:
    konferencja 14 - 16 III
    Status:
    Published
  4. Modification of Cobalt Sites in Zeolites by Coadsorption of Electron Donor/Acceptor Ligands and its Impact on the Strength of NO Bond
    Authors:
    A. Stępniewski, K. Góra-Marek, M. Radoń, E. Broclawik
    Conference:
    Struktura a Reaktywność Układów Metal/Nośnik, Konferencja z okazji Jubileuszu 70 - tych urodzin Prof. Zbigniewa Karpińskiego (rok: 2014, ), Wydawca: Institute of Physical Chemistry Polish Academy of Sciences
    Data:
    konferencja 29,09
    Status:
    Published
  5. Spin- and electron density redistribution upon binding of noninnocent ligand by iron and related TM sites in enzymatic environment
    Authors:
    E. Broclawik, M. Radoń, T. Borowski, A. Stepniewski
    Conference:
    Book of Abstracts: From Computational Biophysics to Systems Biology (CBSB14) (rok: 2014, ), Wydawca: Fundacja Centrum Transferu Technologii Synergy
    Data:
    konferencja May 25-27
    Status:
    Published
  6. Donor modifiers of Co(II) active sites: explicit spin and charge transfer channels for NO - NH3 co-adsorption in zeolites
    Authors:
    E. Brocławik, A. Stępniewski, K. Góra-Marek, M. Radoń
    Conference:
    Book of Abstracts: Modeling & Design of Molecular Materials 2014 (rok: 2014, ), Wydawca: Wroclaw University of Technology
    Data:
    konferencja June 29 - July 3
    Status:
    Published
  7. Metal–nitrosyl bonding in transition metal complexes: role of resonance structures and spin states
    Authors:
    M. Radoń, E. Broclawik
    Conference:
    Book of Abstracts: Modeling & Design of Molecular Materials 2014 (rok: 2014, ), Wydawca: Wroclaw University of Technology
    Data:
    konferencja June 29 - July 3
    Status:
    Published
  8. Electron transfer processes crucial for coadsorption of NO and small ligands on cobalt sites in zeolites
    Authors:
    A. Stępniewski, E. Brocławik, K. Góra-Marek, M. Radoń
    Conference:
    Book of Abstracts: Modeling & Design of Molecular Materials 2014 (rok: 2014, ), Wydawca: Wroclaw University of Technology
    Data:
    konferencja June 29 - July 3
    Status:
    Published
  1. Bioinorganic reaction mechanisms – quantum chemistry approach
    Authors:
    Tomasz Borowski, Ewa Broclawik
    Book:
    Computational methods to study the structure and dynamics of biomolecules and biomolecular processes – from bioinformatics to molecular quantum mechanics (Editor: Adam Liwo) (rok: 2014, tom: Brak, strony: 783-808), Wydawca: Springer-Verlag Berlin Heidelberg 2014
    Status:
    Published
  2. Electronic properties of iron sites and their active forms in porphyrin-type architectures
    Authors:
    Mariusz Radoń, Ewa Broclawik
    Book:
    Computational methods to study the structure and dynamics of biomolecules and biomolecular processes – from bioinformatics to molecular quantum mechanics, (Editor: Adam Liwo) (rok: 2014, tom: Brak, strony: 711-782), Wydawca: Springer Verlag Berlin Heidelberg 2014
    Status:
    Published

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