Projects funded by the NCN

Information on the principal investigator and host institution

Information of the project and the call

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Catalytic fields as tool for theoretical analysis and design of catalysts

2017/27/B/ST4/01327

Keywords:

catalytic activity intermolecular interactions atomic multipole expansion

Descriptors:

  • ST4_15:
  • ST4_14:
  • ST4_13:

Panel:

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

Host institution :

Politechnika Wrocławska

woj. dolnośląskie

Other projects carried out by the institution 

Principal investigator (from the host institution):

prof. Wacław Andrzej Sokalski 

Number of co-investigators in the project: 5

Call: OPUS 14 - announced on 2017-09-15

Amount awarded: 500 515 PLN

Project start date (Y-m-d): 2018-10-03

Project end date (Y-m-d): 2023-10-02

Project duration:: 60 months (the same as in the proposal)

Project status: Project settled

Project description

Download the project description in a pdf file

Note - project descriptions were prepared by the authors of the applications themselves and placed in the system in an unchanged form.

Information in the final report

  • Publication in academic press/journals (5)
  1. Catalytic Fields as a Tool to Analyze Enzyme Reaction Mechanism Varints and Reaction Steps
    Authors:
    Paweł Kędzierski, Martyna Moskal, W. Andrzej Sokalski
    Academic press:
    The Journal of Physical Chemistry B (rok: 2021, tom: 125, strony: 11606 - 11616), Wydawca: ACS
    Status:
    Published
    DOI:
    10.1021/acs.jpcb.1c05256 - link to the publication
  2. Organophosphate hydrolysis by a designed metalloenzyme: impact of mutations explained
    Authors:
    Edyta Dyguda-Kazimierowicz, Wiktoria Jedwabny
    Academic press:
    Journal of Physical Chemistry B (rok: 2024, tom: jeszcze nieznany, strony: jeszcze nieznnana), Wydawca: ACS
    Status:
    Published
    DOI:
    10.1021/acs.jpcb.4c06809 - link to the publication
  3. Extension of an atom-atom dispersion function to halogen bonds and its use for rational design of drugs and biocatalysts
    Authors:
    Wiktoria Jedwabny, Edyta Dyguda-Kazimierowicz, Katarzyna Pernal, Krzysztof Szalewicz,Konrad Patkowski
    Academic press:
    Journal of Physical Chemistry A (rok: 2021, tom: 125, strony: 1787-1799), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jpca.0c11347 - link to the publication
  4. Extreme Catalytic Power of Ketosteroid Isomerase Related to Reversal of Proton Dislocations in Hydrogen Bond Network
    Authors:
    Paweł Kędzierski, Maria Zaczkowska, W.Andrzej Sokalski
    Academic press:
    Jornal of Physical Chemistry B (rok: 2020, tom: 124, strony: 3661-3666), Wydawca: Americal Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jpcb.0c01489 - link to the publication
  5. Bottom-up nonempirical approach reducing search space in enzyme design guided with catalytic fields
    Authors:
    Wiktor Beker, W. Andrzej Sokalski
    Academic press:
    Journal of Chemical Theory and Computation (rok: 2020, tom: 16, strony: 3420-3429), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jctc.0c00139 - link to the publication

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