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Projects
Noncovalent interactions of pi-systems and their role in molecular recognition
Research activity
| Code | Science | Field |
|---|---|---|
| P003 | Natural sciences and mathematics | Chemistry |
| P360 | Natural sciences and mathematics | Inorganic chemistry |
| P395 | Natural sciences and mathematics | Organometallic chemistry |
| P410 | Natural sciences and mathematics | Theoretical chemistry, quantum chemistry |
Keywords
Noncovalent interactions, aromatic molecules, molecular recognition, quantum chemical calculations
Organisations (6) , Researchers (1)
0011 University of Belgrade, Faculty of Chemistry
| no. | Code | Name and surname | Research area | Role | Period | No. of publicationsNo. of publications |
|---|---|---|---|---|---|---|
| 1. | 02207 | Inorganic chemistry | Head | 2011 - 2019 | 44 |
0012 University of Belgrade, Faculty of Mathematics
0040 University of Novi Sad, Faculty of Sciences
0094 University of Belgrade, Vinča Institute of Nuclear Sciences - National Institute of the Republic of Serbia
0095 University of Belgrade, Institute of Chemistry, Technology and Metallurgy - National Institute of the Republic of Serbia
0257 Innovation Center, Faculty of Chemistry in Belgrade Ltd (IC)
Abstract
The noncovelant interactions of pi-sistems and molecular recognition will be studied in several types of molecular systems: (a) organic aromatic molecules, (b) transition metal complexes, and (c) biomolecules. In the research we will use informatic appro?ch to study crystal structure data from data banks (Cambridge Structural Database (CSD) and Protein Databank), quantum chemical calculations, molecular dynamics calculations. New molecules with pi-systems will be synthesized and characterized by spectroscopic methods. One of the important results will be complete description and understanding of nature and the role of parallel alignment interactions of water with aromatic rings in various systems including biomolecules. In the systems with transition metals we will show properties and nature of intra- and intermolecular metal-ligand XH-pi interactions, stacking interactions of chelate rings, and CH-pi interactions of chelate rings. The influence of various factors on interactions will be described and preference for certain interaction type will be obtained. By molecular dynamics study will we obtain results about the role of pi-interactions in molecular recognition in protein-protein and protein ligand interactions. The main result of this study on noncovalent interactions of pi-systems will be role of the pi-system noncovalent interactions in molecular recognition in various molecular systems from crystal structures to biomolecules.