Projects funded by the NCN

Information on the principal investigator and host institution

Information of the project and the call

Keywords

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Coarse-grained modeling of carbohydrates

2019/35/B/ST4/01149

Keywords:

Carbohydrates molecular dynamics coarse-grained models force fields

Descriptors:

  • ST4_004:
  • ST4_009:

Panel:

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

Host institution :

Instytut Katalizy i Fizykochemii Powierzchni im. Jerzego Habera Polskiej Akademii Nauk

woj. małopolskie

Other projects carried out by the institution 

Principal investigator (from the host institution):

dr hab. Wojciech Sylwester Płaziński 

Number of co-investigators in the project: 4

Call: OPUS 18 - announced on 2019-09-16

Amount awarded: 1 066 800 PLN

Project start date (Y-m-d): 2020-09-30

Project end date (Y-m-d): 2026-06-29

Project duration:: 69 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 (14)
  1. Conformational flexibility of the disaccharide β-l-Fucp-(1→4)-α-d-Glcp-OMe as deduced from NMR spectroscopy experiments and computer simulations
    Authors:
    Wojciech Plazinski, Thibault Angles d'Ortoli, Göran Widmalm
    Academic press:
    Organic & Biomolecular Chemistry (rok: 2023, tom: 21, strony: 6979-6994), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/D3OB01153D - link to the publication
  2. β-1,3-Glucan synthesis, novel supramolecular self-assembly, characterization and application
    Authors:
    R. Pylkkänen, P. Mohammadi, V. Liljeström, W. Płaziński, G. Beaune, J.V.I. Timonen, M. Penttilä
    Academic press:
    Nanoscale (rok: 2022, tom: 14, strony: 15533-15541), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/D2NR02731C - link to the publication
  3. Extending the Martini 3 Coarse-Grained Force Field to Carbohydrates
    Authors:
    V. Lutsyk, P. Wolski, W. Plazinski
    Academic press:
    J. Chem. Theory Comput. (rok: 2022, tom: 18, strony: 5089–5107), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jctc.2c00553 - link to the publication
  4. Exploring Free Energies of Specific Protein Conformations Using the Martini Force Field
    Authors:
    Wojciech Plazinski, Valery Lutsyk, Anita Plazinska
    Academic press:
    J. Chem. Theory Comput. (rok: 2024, tom: 20, strony: 2273–2283), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jctc.3c01155 - link to the publication
  5. Exploring Ring Conformation in Uronate Monosaccharides: Insights from Ab Initio Calculations and Classical Molecular Dynamics Simulations
    Authors:
    Valery Lutsyk, Wojciech Plazinski*
    Academic press:
    J. Phys. Chem. B (rok: 2024, tom: 128, strony: 472–491), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jpcb.3c06556 - link to the publication
  6. The Conformation of Glycosidic Linkages According to Various Force Fields: Monte Carlo Modeling of Polysaccharides Based on Extrapolation of Short-Chain Properties
    Authors:
    Valery Lutsyk, Pawel Wolski, Wojciech Plazinski
    Academic press:
    Journal of Chemical Theory and Computation (rok: 2024, tom: 20, strony: 6350–6368), Wydawca: ACS
    Status:
    Published
    DOI:
    10.1021/acs.jctc.4c00543 - link to the publication
  7. Correction: β-1,3-Glucan synthesis, novel supramolecular self-assembly, characterization and application
    Authors:
    R. Pylkkänen, P. Mohammadi, V. Liljeström, W. Płaziński, G. Beaune, J.V. I. Timonen, M. Penttilä
    Academic press:
    Nanoscale (rok: 2022, tom: 14, strony: 15542-15542), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/D2NR90202H - link to the publication
  8. Conformational flexibility of the disaccharide β-l-Fucp-(1→4)-α-d-Glcp-OMe as deduced from NMR spectroscopy experiments and computer simulations
    Authors:
    Wojciech Plazinski, Thibault Angles d'Ortoli, Göran Widmalm
    Academic press:
    Organic & Biomolecular Chemistry (rok: 2023, tom: 21, strony: 6979-6994), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/D3OB01153D - link to the publication
  9. Conformational Properties of Glycosaminoglycan Disaccharides: A Molecular Dynamics Study
    Authors:
    Valery Lutsyk, Wojciech Plazinski
    Academic press:
    Journal of Physical Chemistry B (rok: 2021, tom: 125, strony: 10900–10916), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jpcb.1c04860 - link to the publication
  10. Conformational Properties of Glycosaminoglycan Disaccharides: A Molecular Dynamics Study
    Authors:
    Valery Lutsyk, Wojciech Plazinski
    Academic press:
    Journal of Physical Chemistry B (rok: 2021, tom: 125, strony: 10900–10916), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jpcb.1c04860 - link to the publication
  11. Correction: β-1,3-Glucan synthesis, novel supramolecular self-assembly, characterization and application
    Authors:
    R. Pylkkänen, P. Mohammadi, V. Liljeström, W. Płaziński, G. Beaune, J.V. I. Timonen, M. Penttilä
    Academic press:
    Nanoscale (rok: 2022, tom: 14, strony: 15542-15542), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/D2NR90202H - link to the publication
  12. β-1,3-Glucan synthesis, novel supramolecular self-assembly, characterization and application
    Authors:
    R. Pylkkänen, P. Mohammadi, V. Liljeström, W. Płaziński, G. Beaune, J.V.I. Timonen, M. Penttilä
    Academic press:
    Nanoscale (rok: 2022, tom: 14, strony: 15533-15541), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/D2NR02731C - link to the publication
  13. Extending the Martini 3 Coarse-Grained Force Field to Hyaluronic Acid
    Authors:
    Valery Lutsyk, Wojciech Plazinski
    Academic press:
    The Journal of Physical Chemistry B (rok: 2024, tom: 129, strony: 2408–2425), Wydawca: ACS
    Status:
    Published
    DOI:
    10.1021/acs.jpcb.4c08043 - link to the publication
  14. Exploring Free Energies of Specific Protein Conformations Using the Martini Force Field
    Authors:
    Wojciech Plazinski, Valery Lutsyk, Anita Plazinska
    Academic press:
    J. Chem. Theory Comput. (rok: 2024, tom: 20, strony: 2273–2283), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jctc.3c01155 - link to the publication

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