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Information on the principal investigator and host institution

Information of the project and the call

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Rekonstrukcja ścieżek dyfuzji liganda z białka

2016/20/T/ST3/00488

Keywords:

Descriptors:

  • ST3_4: Electronic properties of materials, surfaces, interfaces, nanostructures, etc.
  • ST3_17: Other related subjects
  • NZ1_3: Biophysics

Panel:

ST3 - Condensed matter physics: structure, electronic properties, fluids, nanosciences, biological physics

Host institution :

Uniwersytet Mikołaja Kopernika, Wydział Fizyki, Astronomii i Informatyki Stosowanej

woj. kujawsko-pomorskie

Other projects carried out by the institution 

Principal investigator (from the host institution):

Jakub Rydzewski 

Number of co-investigators in the project: 2

Call: ETIUDA 4 - announced on 2015-12-15

Amount awarded: 91 352 PLN

Project start date (Y-m-d): 2016-10-01

Project end date (Y-m-d): 2017-09-30

Project duration:: 12 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. Ligand diffusion in proteins via enhanced sampling in molecular dynamics
    Authors:
    J Rydzewski, W Nowak
    Academic press:
    Physics of Life Reviews (rok: 2017, tom: 22-23, strony: 58-74), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.plrev.2017.03.003 - link to the publication
  2. Thermodynamics of camphor migration in cytochrome P450cam by atomistic simulations
    Authors:
    J. Rydzewski & W. Nowak
    Academic press:
    Scientific Reports (rok: 2017, tom: 7, strony: 7736), Wydawca: Nature
    Status:
    Published
    DOI:
    10.1038/s41598-017-07993-0 - link to the publication
  3. maze: Heterogeneous ligand unbinding along transient protein tunnels
    Authors:
    Jakub Rydzewski
    Academic press:
    Computer Physics Communications (rok: 2020, tom: 247, strony: 106865), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.cpc.2019.106865 - link to the publication
  4. Rare-event sampling in ligand diffusion: Reply to comments on Ligand diffusion in proteins via enhanced sampling in molecular dynamics"
    Authors:
    J. Rydzewski, W. Nowak
    Academic press:
    Physics of Life Reviews (rok: 2017, tom: 22-23, strony: 85-87), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.plrev.2017.08.011 - link to the publication
  5. Kinetics of Huperzine A Dissociation from Acetylcholinesterase via Multiple Unbinding Pathways
    Authors:
    J. Rydzewski , R. Jakubowski, W. Nowak, and H. Grubmüller
    Academic press:
    J. Chem. Theory Comput. (rok: 2018, tom: 14, strony: 2843-2851), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jctc.8b00173 - link to the publication

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