Projects funded by the NCN
Structure and reactivity of proteins in the gas phase - a meeting between advanced mass spectrometry and molecular modelling
2016/22/M/ST4/00226
Keywords:
Molecular modeling molecular dynamics QM/MM TDDFT
Descriptors:
- ST4_4: Theoretical and computational chemistry
- ST4_15: Colloid chemistry
- ST5_20:
Panel:
ST4 - Chemistry: physical chemistry/chemical physics, theoretical chemistry, analytical chemistry, inorganic chemistry, organic chemistry, method development
Host institution :
Uniwersytet Wrocławski, Wydział Chemii
woj. dolnośląskie
Principal investigator (from the host institution):
Number of co-investigators in the project: 4
Call: HARMONIA 8 - announced on 2016-06-15
Amount awarded: 297 700 PLN
Project start date (Y-m-d): 2017-04-04
Project end date (Y-m-d): 2021-10-03
Project duration:: 54 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.
Information in the final report
- Publication in academic press/journals (2)
- New diphenylphosphane derivatives of ketoconazole are promising antifungal agentsAuthors:Rodrigo F. M. de Almeida, Filipa C. Santos, Krzysztof Marycz, Michalina Alicka, Anna Krasowska, Jakub Suchodolski, Jarosław J. Panek, Aneta Jezierska Radosław StarostaAcademic press:Scientific Reports (rok: 2019, tom: 9, strony: 16214), Wydawca: Nature ResearchStatus:PublishedDOI:10.1038/s41598-019-52525-7 - link to the publication
- Structural Stability of Enzymatic Proteins in the Gas Phase: A Comparison of Semiempirical Hamiltonians and the GFN-FFAuthors:Jarosław J. PanekAcademic press:Molecules (rok: 2023, tom: 28, strony: ), Wydawca: Multidisciplinary Digital Publishing InstituteStatus:Accepted for publicationDOI:brak - link to the publication