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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Validation of aspherical pseudoatom databank in order to estimate electrostatic interaction energy.

2015/19/N/ST4/00804

Keywords:

aspherical pseudoatom databank calcitriol drug design charge density

Descriptors:

  • ST5_23:
  • ST4_1: Physical chemistry, chemical physics
  • ST3_1: Structure of solids, material growth and characterisation

Panel:

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

Host institution :

Uniwersytet Warszawski, Wydział Chemii

woj. mazowieckie

Other projects carried out by the institution 

Principal investigator (from the host institution):

Monika Wanat 

Number of co-investigators in the project: 2

Call: PRELUDIUM 10 - announced on 2015-09-15

Amount awarded: 100 000 PLN

Project start date (Y-m-d): 2016-06-22

Project end date (Y-m-d): 2018-06-21

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.

Equipment purchased [PL]

  1. Mieszadło magnetyczne z grzaniem, Heidolph Hei-Tec z czujnikiem Pt1000.
  2. Oprogramowanie Microsoft Office (399 PLN)
  3. Standardowe czasza grzejna (2 242 PLN)
  4. Mieszadło z czujnikiem, prętem statywowym i uchwytem typu MR Hei-Tec mit Pt 1000 package (3 491 PLN)
  5. Termometr kontaktowy typu ETS-D6 (1 837 PLN)
  6. Zestaw startowy 3 pipet zmiennopojemnościowych (2 124 PLN)
  7. Dysk twardy (320 PLN)
  8. Mieszadło magnetyczne z grzaniem.
  9. Trójnóg z metalu na czaszę (486 PLN)
  10. Komputer stacjonarny z pakietem Microsoft Office oraz dyskiem twardym.
  11. Laptop (4 000 PLN)
  12. Monitor.

Information in the final report

  • Publication in academic press/journals (2)
  • Articles in post-conference publications (1)
  1. HAR, TAAM and BODD refinements of model crystal structures using Cu Kα and Mo Kα X-ray diffraction data
    Authors:
    Monika Wanat, Maura Malinska, Matthias Gutmann, Richard Cooper, Krzysztof Woźniak
    Academic press:
    Acta Crystallographica Section B (rok: 2021, tom: B77, strony: 41-53), Wydawca: IUCr/Wiley
    Status:
    Published
    DOI:
    10.1107/S2052520620014936 - link to the publication
  2. Effect of Vitamin D Conformation on Interactions and Packing in the Crystal Lattice
    Authors:
    Monika Wanat, Maura Malińska, Andrzej Kutner, Krzysztof Woźniak
    Academic press:
    Crystal Growth and Design (rok: 2018, tom: 18(6), strony: 3385-3396), Wydawca: ACS
    Status:
    Published
    DOI:
    10.1021/acs.cgd.8b00091 - link to the publication
  1. Reconstruction of charge density of vitamin D analogues
    Authors:
    Monika Wanat, Maura Malińska, Krzysztof Woźniak
    Conference:
    24th Congress and General Assembly of the International Union of Crystallography (rok: 2017, ), Wydawca: Acta Crystallographica Section A, IUCr/Wiley
    Data:
    konferencja 21-28.08.2017
    Status:
    Published

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