Projects funded by the NCN

Information on the principal investigator and host institution

Information of the project and the call

Keywords

Equipment

Delete all

More accurate models of the electrostatic potential of biological macromolecules and organic crystals necessary for proper interpretation of data from cryo-electron microscopy and from electron diffraction - feasibility study

2017/27/B/ST4/02721

Keywords:

electron atomic scattering factors quantum crystallography structure refinement electrostatic potential

Descriptors:

  • ST4_4: Theoretical and computational chemistry
  • NZ1_4: Structural biology
  • 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):

prof. Paulina Dominiak 

Number of co-investigators in the project: 8

Call: OPUS 14 - announced on 2017-09-15

Amount awarded: 1 792 000 PLN

Project start date (Y-m-d): 2018-08-03

Project end date (Y-m-d): 2022-08-02

Project duration:: 48 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. Zestaw specjalistycznych komputerów wraz z niezbędnym oprogramowaniem i sprzętem uzupełniającym niezbędnym do realizacji projektu (35 000 PLN)

Information in the final report

  • Publication in academic press/journals (7)
  • Articles in post-conference publications (7)
  1. Aspherical atom refinements on X-ray data of diverse structures including disordered and covalent organic framework systems: a time–accuracy trade-off
    Authors:
    Kunal Kumar Jha, Florian Kleemiss, Michal Leszek Chodkiewicz and Paulina Maria Dominiak
    Academic press:
    Journal of Applied Crystallography (rok: 2023, tom: 56, strony: brak), Wydawca: INT UNION CRYSTALLOGRAP HY, 2 ABBEY SQ, CHESTER, CH1 2HU, ENGLAND
    Status:
    Published
    DOI:
    10.1107/S1600576722010883 - link to the publication
  2. Refinement of organic crystal structures with multipolar electron scattering factors
    Authors:
    Barbara Gruza, Michał Leszek Chodkiewicz, Joanna Krzeszczakowska and Paulina Maria Dominiak
    Academic press:
    Acta Crystallographica Section A-Foundation And Advances (rok: 2020, tom: 76, strony: 92-109), Wydawca: INT UNION CRYSTALLOGRAPHY, 2 ABBEY SQ, CHESTER, CH1 2HU, ENGLAND
    Status:
    Published
    DOI:
    10.1107/S2053273319015304 - link to the publication
  3. Refinements on electron diffraction data of β-glycine in MoPro: a quest for an improved structure model
    Authors:
    K. K. Jha, B. Gruza, M. L. Chodkiewicz, C. Jelsch and P. M. Dominiak
    Academic press:
    Journal of Applied Crystallography (rok: 2021, tom: 54, strony: 1234-1243), Wydawca: INT UNION CRYSTALLOGRAP HY, 2 ABBEY SQ, CHESTER, CH1 2HU, ENGLAND
    Status:
    Published
    DOI:
    10.1107/S160057672100580X - link to the publication
  4. Multipolar Atom Types from Theory and Statistical Clustering (MATTS) Data Bank: Restructurization and Extension of UBDB
    Authors:
    Kunal Kumar Jha, Barbara Gruza, Aleksandra Sypko, Prashant Kumar, Michał Leszek Chodkiewicz, Paulina Maria Dominiak
    Academic press:
    Journal of Chemical Information and Modeling (rok: 2022, tom: 62, strony: 3752-3765), Wydawca: AMER CHEMICAL SOC
    Status:
    Published
    DOI:
    10.1021/acs.jcim.2c00144 - link to the publication
  5. Theoretical 3D ED electrostatic potential density maps of proteins modeled with multipolar pseudoatom data bank
    Authors:
    Marta Kulik, Michał Leszek Chodkiewicz, Paulina Maria Dominiak
    Academic press:
    Acta Crystallographica Section D STRUCTURAL BIOLOGY (rok: 2022, tom: 78, strony: 1010-1020), Wydawca: INT UNION CRYSTALLOGRAPHY, 2 ABBEY SQ, CHESTER, CH1 2HU, ENGLAND
    Status:
    Published
    DOI:
    10.1107/S2059798322005836 - link to the publication
  6. Multipolar Atom Types from Theory and Statistical Clustering (MATTS) Data Bank: Impact of Surrounding Atoms on Electron Density from Cluster Analysis
    Authors:
    Paulina Maria Rybicka, Marta Kulik, Michał Leszek Chodkiewicz, Paulina Maria Dominiak
    Academic press:
    Journal of Chemical Information and Modeling (rok: 2022, tom: 62, strony: 3766-3783), Wydawca: AMER CHEMICAL SOC
    Status:
    Published
    DOI:
    10.1021/acs.jcim.2c00145 - link to the publication
  7. TAAM: A reliable and user friendly tool for hydrogen atom location using routine X-Ray diffraction data
    Authors:
    Kunal Kumar Jha, Barbara Gruza, Prashant Kumar, Michał Leszek Chodkiewicz, Paulina Maria Dominiak
    Academic press:
    Acta Crystallographica Section B-Structural Science Crystal Engineering And Materials (rok: 2020, tom: 76, strony: 296-306), Wydawca: INT UNION CRYSTALLOGRAPHY, 2 ABBEY SQ, CHESTER, CH1 2HU, ENGLAND
    Status:
    Published
    DOI:
    10.1107/S2052520620002917 - link to the publication
  1. Refinement of organic crystal structure with multipolar electron scattering factors
    Authors:
    B. Gruza, M. Chodkiewicz, J. Krzeszczakowska and P. Dominiak
    Conference:
    the 32nd European Crystallographic Meeting, Vienna, Austria (rok: 2019, ), Wydawca: INT UNION CRYSTALLOGRAP HY, 2 ABBEY SQ, CHESTER, CH1 2HU, ENGLAND
    Data:
    konferencja 18-23.08.2019
    Status:
    Published
    DOI:
    link to the publication
  2. Refinement on electron diffraction data in MoPro: a quest for improved structure model
    Authors:
    K. K. Jha, B. Gruza, M. Chodkiewicz, C. Jelsch and P. Dominiak
    Conference:
    the XXV IUCr Congress, Prague, Czech Republic (rok: 2021, ), Wydawca: INT UNION CRYSTALLOGRAP HY, 2 ABBEY SQ, CHESTER, CH1 2HU, ENGLAND
    Data:
    konferencja 14-22.08.2021
    Status:
    Published
    DOI:
    link to the publication
  3. TAAM: a reliable and user-friendly tool for hydrogen-atom location using X-ray diffraction data
    Authors:
    M. Chodkiewicz, K. Jha, B. Gruza and P. Dominiak
    Conference:
    the 32nd European Crystallographic Meeting, Vienna, Austria (rok: 2019, ), Wydawca: INT UNION CRYSTALLOGRAP HY, 2 ABBEY SQ, CHESTER, CH1 2HU, ENGLAND
    Data:
    konferencja 18-23.08.2019
    Status:
    Published
    DOI:
    link to the publication
  4. Moving quantum crystallography from sub-atomic XRD to near-atomic 3D-ED
    Authors:
    P. M. Dominiak, M. L. Chodkiewicz, B. Gruza, K. K. Jha, M. Kulik, P. Rybicka and A. Sypko
    Conference:
    the XXV IUCr Congress, Prague, Czech Republic (rok: 2021, ), Wydawca: INT UNION CRYSTALLOGRAP HY, 2 ABBEY SQ, CHESTER, CH1 2HU, ENGLAND
    Data:
    konferencja 14-22.08.2021
    Status:
    Published
    DOI:
    link to the publication
  5. Model dependence (IAM versus TAAM) of B factors – cases of X-ray and electron diffraction
    Authors:
    B. Gruza, C. Jelsch and P. M. Dominiak
    Conference:
    School on Electron Crystallography, the XXV IUCr Congress, Prague, Czech Republic (rok: 2021, ), Wydawca: INT UNION CRYSTALLOGRAP HY, 2 ABBEY SQ, CHESTER, CH1 2HU, ENGLAND
    Data:
    konferencja 11-13.08.2021, 14-22.08.2021
    Status:
    Published
    DOI:
    link to the publication
  6. Refinement with multipolar scattering factors
    Authors:
    B. Gruza, M. L. Chodkiewicz and P. M. Dominiak
    Conference:
    the XXV IUCr Congress, Prague, Czech Republic (rok: 2021, ), Wydawca: INT UNION CRYSTALLOGRAP HY, 2 ABBEY SQ, CHESTER, CH1 2HU, ENGLAND
    Data:
    konferencja 14-22.08.2021
    Status:
    Published
    DOI:
    link to the publication
  7. Theoretical electrostatic potential maps of macromolecules calculated with multipolar electron scattering factors
    Authors:
    M. Kulik, M. L. Chodkiewicz and P. M. Dominiak
    Conference:
    the XXV IUCr Congress, Prague, Czech Republic (rok: 2021, ), Wydawca: INT UNION CRYSTALLOGRAP HY, 2 ABBEY SQ, CHESTER, CH1 2HU, ENGLAND
    Data:
    konferencja 14-22.08.2021
    Status:
    Published
    DOI:
    link to the publication

O Narodowym Centrum Nauki

Finansowanie nauki

Współpraca zagraniczna

Centrum prasowe

Deklaracja dostępności
Przetwarzanie danych osobowych
Polityka cookies

Partnerzy