Projects funded by the NCN
Structural and dynamic aspect of the electrostatic interaction in HIV-1 protease.
2014/13/N/ST4/03851
Keywords:
Protein-Protein interaction aspherical pseudoatom model molecular dynamics.
Descriptors:
- ST4_4: Theoretical and computational chemistry
- ST4_13: Solid-state chemistry, surface physicochemistry
- ST4_15: Colloid chemistry
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
Principal investigator (from the host institution):
Number of co-investigators in the project: 2
Call: PRELUDIUM 7 - announced on 2014-03-17
Amount awarded: 99 970 PLN
Project start date (Y-m-d): 2015-01-27
Project end date (Y-m-d): 2017-10-26
Project duration:: 33 months (the same as in the proposal)
Project status: Project settled
Information in the final report
- Publication in academic press/journals (2)
- Combining molecular dynamic information and an aspherical-atom data bank in the evaluation of the electrostatic interaction energy in multimeric protein-ligand complex: a case study for HIV-1 proteaseAuthors:Prashant Kumar, Paulina M. DominiakAcademic press:Molecules (rok: 2021, tom: 26, strony: 3872-3887), Wydawca: MDPI (Basel, Switzerland)Status:PublishedDOI:10.3390/molecules26133872 - link to the publication
- Extension of the transferable aspherical pseudoatom data bank for the comparison of molecular electrostatic potentials in structure-activity studiesAuthors:Kumar, P., Gruza, B., Bojarowski, S. A. & Dominiak, P. M.Academic press:Acta Crystallographica Section A FOUNDATIONS AND ADVANCES (rok: 2019, tom: A75, strony: 398-408), Wydawca: IUCrStatus:PublishedDOI:10.1107/S2053273319000482 - link to the publication