Projects funded by the NCN

Information on the principal investigator and host institution

Information of the project and the call

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Correlation between experimental and theoretical NMR shielding parameters for order and disorder molecular crystals of selected opioid peptides.

2011/01/N/ST4/03108

Keywords:

NMR quantum-chemical calculations opioid peptides disorder molecular crystals

Descriptors:

  • ST4_3: Molecular architecture and structure
  • ST4_15: Colloid chemistry
  • 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 PAN

woj. łódzkie

Other projects carried out by the institution 

Principal investigator (from the host institution):

Tomasz Pawlak 

Number of co-investigators in the project: 2

Call: PRELUDIUM 1 - announced on 2011-03-15

Amount awarded: 146 800 PLN

Project start date (Y-m-d): 2011-12-06

Project end date (Y-m-d): 2014-12-05

Project duration:: 36 months (the same as in the proposal)

Project status: Project settled

Equipment purchased [PL]

  1. Komputer dużej mocy obliczeniowej (wysokowydajnościowy serwer) (15 000 PLN)
  2. Licencja Accelrys Material Studio (15 000 PLN)
  3. Notebook z Windowsem i Officem (5 000 PLN)
  4. Tablet.

Information in the final report

  • Publication in academic press/journals (3)
  1. Fine Refinement of Solid-State Molecular Structures of Leu- and Met- Enkephalins by NMR Crystallography
    Authors:
    Tomasz Pawlak, Marek Potrzebowski
    Academic press:
    The Journal of Physical Chemistry B (rok: 2014, tom: 118, strony: 3298-3309), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/jp500379e - link to the publication
  2. Study of the thermal processes in molecular crystals of peptides by means of NMR crystallography
    Authors:
    Tomasz Pawlak, Piotr Paluch, Katarzyna Trzeciak-Karlikowska, Agata Jeziorna, Marek J. Potrzebowski
    Academic press:
    CrystEngComm (rok: 2013, tom: 15, strony: 8680-8692), Wydawca: RSC
    Status:
    Published
    DOI:
    10.1039/C3CE40090E - link to the publication
  3. Benchmarks for the 13C NMR chemical shielding tensors in peptides in the solid state
    Authors:
    Jiri Czernek, Tomasz Pawlak, Marek J. Potrzebowski
    Academic press:
    Chemical Physics Letters (rok: 2012, tom: 527, strony: 31-35), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.cplett.2012.01.013 - link to the publication

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