Projects funded by the NCN

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Application of approximate non-empirical model based on long-range terms of interaction energy for assessment of inhibitory activity of test protein-ligand systems

2016/21/N/ST4/00516

Keywords:

non-empirical model inhibitory activity interaction energy long-range terms protein-protein interaction PPI protein-ligand interaction

Descriptors:

  • ST4_15: Colloid chemistry

Panel:

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

Host institution :

Politechnika Wrocławska, Wydział Chemiczny

woj. dolnośląskie

Other projects carried out by the institution 

Principal investigator (from the host institution):

Wiktoria Jedwabny (z d. Giedroyć-Piasecka) 

Number of co-investigators in the project: 2

Call: PRELUDIUM 11 - announced on 2016-03-15

Amount awarded: 41 400 PLN

Project start date (Y-m-d): 2017-03-20

Project end date (Y-m-d): 2018-11-19

Project duration:: 20 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 (3)
  1. Validation of approximate nonempirical scoring model for menin-mixed lineage leukemia inhibitors
    Authors:
    Wiktoria Jedwabny, Tomasz Cierpicki, Jolanta Grembecka, Edyta Dyguda-Kazimierowicz
    Academic press:
    Theoretical Chemistry Accounts (rok: 2018, tom: 137, strony: 148), Wydawca: Springer
    Status:
    Published
    DOI:
    10.1007/s00214-018-2350-9 - link to the publication
  2. Revisiting the halogen bonding between phosphodiesterase type 5 and its inhibitors
    Authors:
    Wiktoria Jedwabny, Edyta Dyguda-Kazimierowicz
    Academic press:
    Journal of Molecular Modeling (rok: 2019, tom: 25, strony: 29), Wydawca: Springer
    Status:
    Published
    DOI:
    10.1007/s00894-018-3897-z - link to the publication
  3. Theoretical Model of EphA2-Ephrin A1 Inhibition
    Authors:
    Wiktoria Jedwabny, Alessio Lodola, Edyta Dyguda-Kazimierowicz
    Academic press:
    Molecules (rok: 2018, tom: 23, strony: 1688), Wydawca: MDPI
    Status:
    Published
    DOI:
    10.3390/molecules23071688 - link to the publication

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