Projects funded by the NCN

Information on the principal investigator and host institution

Information of the project and the call

Keywords

Equipment

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Structure and reactivity of avidin-like proteins

2013/09/B/ST4/00279

Keywords:

molecular dynamics avidin streptavidin docking Car-Parrinello and Born-Oppenheimer MD

Descriptors:

  • ST4_15: Colloid chemistry
  • ST4_4: Theoretical and computational chemistry
  • ST5_12: Methods of nanomaterials/materials synthesis

Panel:

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

Host institution :

Uniwersytet Wrocławski, Wydział Chemii

woj. dolnośląskie

Other projects carried out by the institution 

Principal investigator (from the host institution):

dr Jarosław Panek 

Number of co-investigators in the project: 2

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

Amount awarded: 307 003 PLN

Project start date (Y-m-d): 2014-02-18

Project end date (Y-m-d): 2016-11-17

Project duration:: 33 months (the same as in the proposal)

Project status: Project settled

Equipment purchased [PL]

  1. Jednostki obliczeniowe do serwera typu "blade" (120 400 PLN)
  2. Instalacja klimatyzacyjna kanałowa (14 kW mocy chłodzącej) (19 800 PLN)

Information in the final report

  • Publication in academic press/journals (2)
  • Articles in post-conference publications (2)
  1. Cooperativity of hydrogen bonding network in microsolvated biotin, the ligand of avidin class proteins
    Authors:
    Aneta Jezierska, Jarosław J. Panek
    Academic press:
    Journal of Molecular Modeling , Wydawca: Springer
    Status:
    Accepted for publication
    DOI:
    brak - link to the publication
  2. Insight into orientational versatility of steroid substrates - a docking and molecular dynamics study of a steroid receptor and steroid monooxygenase
    Authors:
    Anna Panek, Alina Świzdor, Natalia Milecka-Tronina, Jarosław J. Panek
    Academic press:
    Journal of Molecular Modeling (rok: 2017, tom: 23, strony: 96), Wydawca: Springer-Verlag GmbH
    Status:
    Published
    DOI:
    10.1007/s00894-017-3278-z - link to the publication
  1. Classical forcefield molecular mechanics investigations of stability and impact of mutations on avidin family of proteins
    Authors:
    Jarosław J. Panek, Aneta Jezierska-Mazzarello
    Conference:
    50th Symposium on Theoretical Chemistry. Quantum Chemistry and Chemical Dynamics (rok: 2014, ), Wydawca: Universitaet Wien
    Data:
    konferencja 14-18 września 2014
    Status:
    Published
  2. Docking studies on a biotin-binding protein, burkavidin: a comparison with streptavidin
    Authors:
    Jarosław J. Panek, Aneta Jezierska
    Conference:
    Slovenski kemijski dnevi 2015 / Slovenian chemical days 2015 (rok: 2015, ), Wydawca: Slovensko kemijsko društvo, Ljubljana
    Data:
    konferencja 24-25.09.2015
    Status:
    Published

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