Projects funded by the NCN

Information on the principal investigator and host institution

Information of the project and the call

Keywords

Equipment

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Hydration effects in protein kinases

2013/11/D/ST4/02821

Keywords:

protein hydration localized water molecules protein kinases molecular dynamics simulations allosteric effects

Descriptors:

  • NZ1_3: Biophysics
  • ST4_4: Theoretical and computational chemistry
  • ST6_13: Bioinformatics, biocomputing, DNA and molecular computation

Panel:

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

Host institution :

Uniwersytet Warszawski, Centrum Nowych Technologii Uniwersytetu Warszawskiego

woj. mazowieckie

Other projects carried out by the institution 

Principal investigator (from the host institution):

dr Piotr Setny 

Number of co-investigators in the project: 3

Call: SONATA 6 - announced on 2013-09-16

Amount awarded: 251 080 PLN

Project start date (Y-m-d): 2014-08-14

Project end date (Y-m-d): 2018-08-13

Project duration:: 48 months (the same as in the proposal)

Project status: Project settled

Equipment purchased [PL]

  1. Licencja na oprogramowanie CHARMM (bezterminowa). (2 500 PLN)
  2. Stacja robocza (3 szt.) (45 000 PLN)

Information in the final report

  • Publication in academic press/journals (3)
  1. Conserved internal hydration motifs in protein kinases
    Authors:
    Piotr Setny
    Academic press:
    PROTEINS: Structure, Function, and Bioinformatics , Wydawca: Wiley
    Status:
    Accepted for publication
    DOI:
    10.1002/prot.25977 - link to the publication
  2. A water mediated conformational preselection mechanism in substrate binding cooperativity to Protein Kinase A
    Authors:
    Piotr Setny, Marta Wiśniewska
    Academic press:
    Proceedings of the National Academy of Sciences of the United States of America (rok: 2018, tom: 115, strony: 3852-3857), Wydawca: National Academy of Sciences (U.S.)
    Status:
    Published
    DOI:
    10.1073/pnas.1720024115 - link to the publication
  3. Explicit Solvent Hydration Benchmark for Proteins with Application to the PBSA Method
    Authors:
    Piotr Setny, Anita Dudek
    Academic press:
    Journal of Chemical Theory and Computation (rok: 2017, tom: 13, strony: 2762-2776), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jctc.7b00247 - link to the publication

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