Projects funded by the NCN

Information on the principal investigator and host institution

Information of the project and the call

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Allosteric regulation of cathepsins and procathepsins enzymatic activity by glycosaminoglycans and their mimetics

2023/48/C/ST4/00163

Keywords:

cathepsins procathepsins glycosaminoglycans allosteric regulation molecular docking molecular dynamics

Descriptors:

  • ST4_04:
  • ST4_03:

Panel:

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

Host institution :

Politechnika Gdańska, Wydział Chemiczny

woj. pomorskie

Other projects carried out by the institution 

Principal investigator (from the host institution):

dr Krzysztof Kamil Bojarski 

Number of co-investigators in the project: 2

Call: SONATINA 7 - announced on 2022-11-29

Amount awarded: 731 727 PLN

Project start date (Y-m-d): 2023-12-01

Project end date (Y-m-d): 2026-11-30

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

Project status: Pending project

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 (4)
  1. When Simulations Meet Machine Learning: Redefining Molecular Docking for Protein‐Glycosaminoglycan Systems
    Authors:
    Krzysztof K. Bojarski
    Academic press:
    Journal of Computational Chemistry (rok: 2025, tom: 46 (17), strony: e70161), Wydawca: John Wiley & Sons, Inc.
    Status:
    Published
    DOI:
    10.1002/jcc.70161 - link to the publication
  2. Benchmark of Available Explicit Solvent Models in CHARMM36m to Characterize Glycosaminoglycans
    Authors:
    Patryk A. Wesołowski, David J. Wales, Krzysztof K. Bojarski
    Academic press:
    The Journal of Physical Chemistry B (rok: 2025, tom: 129 (39), strony: 9953–9964), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jpcb.5c04919 - link to the publication
  3. In silico approaches for better understanding cysteine cathepsin-glycosaminoglycan interactions
    Authors:
    Krzysztof K. Bojarski, Alexis David, Fabien Lecaille, Sergey A. Samsonov
    Academic press:
    Carbohydrate Research (rok: 2024, tom: 543, strony: 109201), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.carres.2024.109201 - link to the publication
  4. Machine learning models for prediction of (Pro) cathepsin–glycosaminoglycan binding free energies based on molecular structure
    Authors:
    Krzysztof K. Bojarski, Patrick K. Quoika, Martin Zacharias
    Academic press:
    Computational and Structural Biotechnology Journal (rok: 2026, tom: 31, strony: 61-73), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.csbj.2025.11.059 - link to the publication

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