Projects funded by the NCN

Information on the principal investigator and host institution

Information of the project and the call

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A coarse-grained model of protein - nanoparticles interactions for simulating the transport of drug molecules to their targets.

2015/17/N/ST4/03935

Keywords:

nanoparticles force fields coarse-grained force fields UNRES medicine

Descriptors:

  • ST4_15: Colloid chemistry
  • ST4_4: Theoretical and computational chemistry
  • ST4_2: Spectroscopic and spectrometric techniques

Panel:

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

Host institution :

Uniwersytet Gdański, Wydział Chemii

woj. pomorskie

Other projects carried out by the institution 

Principal investigator (from the host institution):

dr Magdalena Mozolewska 

Number of co-investigators in the project: 2

Call: PRELUDIUM 9 - announced on 2015-03-16

Amount awarded: 77 000 PLN

Project start date (Y-m-d): 2016-01-28

Project end date (Y-m-d): 2018-01-27

Project duration:: 24 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 (4)
  • Book publications / chapters in book publications (3)
  1. Reoptimized UNRES Potential for Protein Model Quality Assessment
    Authors:
    E. Faraggi, P. Krupa, M.A. Mozolewska, A. Liwo, A. Kloczkowski
    Academic press:
    Genes (rok: 2018, tom: 9(12), strony: 601), Wydawca: Wiley Online Library
    Status:
    Published
    DOI:
    10.3390/genes9120601 - link to the publication
  2. The Lipid Composition of Neuronal Vesicles is Tuned for Neurotransmitter-induced Mechanical Perturbations
    Authors:
    Gupta, Ankur; Krupa, Paweł; Mozolewska, Magdalena; Chaudhary, Ankur; Li, Mai Suan; Huster, Daniel; Maiti, Sudipta
    Academic press:
    The Journal of Physical Chemistry Letters , Wydawca: ACS Publication
    Status:
    Submitted
    DOI:
    brak - link to the publication
  3. Inhibitors or Toxins? Large Library Target-Specific Screening of Fullerene-based Nanoparticles for Drug Design Purpose
    Authors:
    Lucky Ahmed, Bakhtiyor Rasulev, Supratik Kar, Paweł Krupa, Magdalena A. Mozolewska and Jerzy Leszczynski
    Academic press:
    Nanoscale (rok: 2017, tom: 9, strony: 10263-10276), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/C7NR00770A - link to the publication
  4. Extension of Coarse-Grained UNRES force field to treat Carbon Nanotubes
    Authors:
    Adam K. Sieradzan, Magdalena A. Mozolewska
    Academic press:
    Journal of Molecular Modeling (rok: 2018, tom: 24-121, strony: 45303), Wydawca: Springer
    Status:
    Published
    DOI:
    10.1007/s00894-018-3656-1 - link to the publication
  1. Free docking and template-based docking (physics versus knowledge-based docking)
    Authors:
    Magdalena Krupa, Paweł Krupa
    Book:
    Protein-protein docking (part of Methods in Molecular Biology book series) , Wydawca: Springer
    Status:
    Submitted
  2. Modeling the structure, dynamics, and transformations of proteins with the UNRES force field
    Authors:
    Adam K. Sieradzan, Cezary Czaplewski, Paweł Krupa, Magdalena A. Mozolewska, Agnieszka Karczyńska, Agnieszka Lipska, Emilia A. Lubecka, Ewa Gołaś, Tomasz Wirecki, Mariusz Makowski, Stanisław Ołdziej, Adam Liwo
    Book:
    Protein Folding (part of Methods in Molecular Biology book series) (rok: 2021, tom: 2376, strony: 399–416), Wydawca: Springer
    Status:
    Published
  3. Physics-Based Coarse-Grained Modeling in Bio- and Nanochemistry
    Authors:
    Adam Liwo, Adam K. Sieradzan, Agnieszka S. Karczyńska, Emilia A. Lubecka, Sergey A. Samsonov, Cezary Czaplewski, Paweł Krupa, Magdalena Mozolewska
    Book:
    Practical Aspects of Computational Chemistry V (rok: 2022, tom: V, strony: 31-69), Wydawca: Springer, Cham
    Status:
    Published

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