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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Crystal structure prediction (CSP) and NMR crystallography as modern tools for the determination of crystal structures of new polimorphs and solvatomorphs of active pharmaceutical ingredients.

2018/31/D/ST4/01995

Keywords:

crystal structure prediction NMR crystallography solid-state NMR polymorphism active pharmaceutical ingredients

Descriptors:

  • ST4_15: Colloid chemistry
  • ST4_3: Molecular architecture and structure
  • ST4_4: Theoretical and computational chemistry

Panel:

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

Host institution :

Centrum Badań Molekularnych i Makromolekularnych Polskiej Akademii Nauk

woj. łódzkie

Other projects carried out by the institution 

Principal investigator (from the host institution):

dr hab. Marta Dudek 

Number of co-investigators in the project: 2

Call: SONATA 14 - announced on 2018-09-14

Amount awarded: 1 383 635 PLN

Project start date (Y-m-d): 2019-06-21

Project end date (Y-m-d): 2023-09-20

Project duration:: 51 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. Trójkanałowa sonda HXY do spektrometru NMR 600 MHz (423 120 PLN)
  2. Oprogramowanie VASP (52 900 PLN)
  3. Oprogramowanie VMware (715 PLN)
  4. Stacja Komputerowa (10 000 PLN)
  5. Oprogramowanie DMACRYS (12 100 PLN)

Information in the final report

  • Publication in academic press/journals (7)
  • Articles in post-conference publications (1)
  • Book publications / chapters in book publications (1)
  1. Along the road to Crystal Structure Prediction (CSP) of pharmaceutical–like molecules
    Authors:
    Marta K. Dudek, Kacper Drużbicki
    Academic press:
    CrystEngComm (rok: 2022, tom: 24, strony: 1665-1678), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/D1CE01564H - link to the publication
  2. "Crystal memory" affects the properties of peptide hydrogels - the case of the cyclic Tyr-Tyr dipeptide.
    Authors:
    Agata Chotera-Ouda, Agata Jeziorna, Sławomir Kazmierski, Rafał Dolot, Marta K. Dudek, Marek J. Potrzebowski
    Academic press:
    Chemistry - European Journal (rok: 2022, tom: 28, strony: e202202005), Wydawca: Wiley
    Status:
    Published
    DOI:
    10.1002/chem.202202005 - link to the publication
  3. Crystal structure determination of an elusive methanol solvate - hydrate of catechin using crystal structure prediction and NMR crystallography
    Authors:
    Marta K. Dudek, Piotr Paluch, Justyna Śniechowska, Karol P. Nartowski, Graeme M. Day, Marek J. Potrzebowski
    Academic press:
    CrystEngComm (rok: 2020, tom: 22, strony: 4955-5108), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/D0CE00452A - link to the publication
  4. Crystallization of elusive polymorphs of meloxicam informed by crystal structure prediction
    Authors:
    Agata Jeziorna, Piotr Paluch, Justyna Zając, Rafał Dolot, Marta K. Dudek
    Academic press:
    Crystal Growth and Design (rok: 2023, tom: 23, strony: 5998-6010), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.cgd.3c00559 - link to the publication
  5. Narrowing down the conformational space with solid-state NMR in crystal structure prediction of linezolid cocrystals
    Authors:
    Mehrnaz Khalaji, Piotr Paluch, Marek J. Potrzebowski, Marta K. Dudek
    Academic press:
    Solid State Nuclear Magnetic Resonance (rok: 2022, tom: 121, strony: 101813), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.ssnmr.2022.101813 - link to the publication
  6. Crystal structures of two furazidin polymorphs revealed by a joint effort of crystal structure prediction and NMR crystallography
    Authors:
    Marta K. Dudek, Piotr Paluch, Edyta Pindelska
    Academic press:
    Acta Crystallographica B (rok: 2020, tom: B76, strony: 322-335), Wydawca: Wiley
    Status:
    Published
    DOI:
    10.1107/S205252062000373X - link to the publication
  7. Crystallographic and Computational Analysis of the Solid-Form Landscape of Three Structurally Related Imidazolidine-2,4-dione Active Pharmaceutical Ingredients: Nitrofurantoin, Furazidin, and Dantrolene
    Authors:
    Aija Trimdale-Deksne, Artis Kons, Liāna Orola, Anatoly Mishnev, Dmitrijs Stepanovs, Liliana Mazur, Magdalena Skiba, Marta K. Dudek, Nicolas Fantozzi, David Virieux, Evelina Colacino, Agris Bērziņš
    Academic press:
    Crystal Growth & Design (rok: 2023, tom: 23, strony: 930-945), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.cgd.2c01142 - link to the publication
  1. A difficult art of crystallizing and characterizing elusive polymorphs of meloxicam
    Authors:
    Justyna Śniechowska, Piotr Paluch, Marta K. Dudek
    Conference:
    25th Congress of the International Union of Crystallography (rok: 2021, ), Wydawca: IUCr
    Data:
    konferencja 14-22.08.2021
    Status:
    Published
  1. Crystal Structure Prediction
    Authors:
    Marta K. Dudek
    Book:
    Modern NMR Crystallography: Concepts and Applications , Wydawca: Royal Society of Chemistry
    Status:
    Accepted for publication

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