Informace o projektu
Saccharide - protein dispersion interactions involved in the bacterial recognition processes
(SaProDI)
- Kód projektu
- 2SGA2747
- Období řešení
- 8/2011 - 7/2013
- Investor / Programový rámec / typ projektu
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Jihomoravský kraj
- SoMoPro
- Granty pro zahraniční vědce
- Fakulta / Pracoviště MU
- Středoevropský technologický institut
Saccharide – protein interaction belongs to the most important biological interactions and these interactions are widespread in all living systems. Carbohydrates are involved in a lot of intra and extracellular signalling pathways. During the signalling process, all types of the intermolecular interactions are participated, including dispersion interaction, also known as CH/pi interactions, which belong to this group of the interactions.
This project will be focused on detailed description of the properties, additivity and behaviour of the carbohydrate-receptor CH/pi interaction. In this project we will be exploring the carbohydrate surroundings in order to find the dispersion interaction properties derived to the position in the space. Interaction energy of the optimized complexes will be recalculated using density functional method with the empirical dispersion corrections (DFT-D) and final energies of the optimized complexes will be computed at high ab-initio level using coupled cluster method at the complete basis set limit (CCSD(T)/CBS). Then we plan to do high level ab-initio calculation on different model lectins in which the dispersion interactions are dominant and to compare the calculated values with the experimentally measured ones. To observe corresponding value for the dispersion interaction energy, several lectin point mutants will be modelled and interaction energy will be. These mutants will also be cloned and expressed experimentally. The interaction energy will be measured by VP-ITC or SPR.
Publikace
Počet publikací: 14
2013
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A QM/MM Investigation of the Catalytic Mechanism of Metal-Ion-Independent Core 2 beta1,6-N-Acetylglucosaminyltransferase
Chemistry - A European Journal, rok: 2013, ročník: 19, vydání: 25, DOI
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CH-pi Interaction between Carbohydrates and Aromatic Moieties: Electron Density Issue
Rok: 2013, druh: Konferenční abstrakty
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Interactions of carbohydrates with biomolecules. Role of the CH/pi interactions
Rok: 2013, druh: Konferenční abstrakty
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LECTIN – CARBOHYDRATE INTERACTIONS DRIVEN BY DISPERSION
Rok: 2013, druh: Konferenční abstrakty
2012
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Exploring the Nature of Carbohydrate-Aromatic Dispersion Interactions via Sophisticated Computational Chemistry Tools
Rok: 2012, druh: Konferenční abstrakty
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Stacking Interactions between Carbohydrate and Protein Quantified by Combination of Theoretical and Experimental Methods
Plos One, rok: 2012, ročník: 7, vydání: 10, DOI
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STUDY OF THE ADDITIVE PROPERTIES OF THE CARBOHYDRATE AROMATIC CH-Pi INTERACTION BY THE DFT AND AB INITIO CALCULATIONS
Rok: 2012, druh: Konferenční abstrakty
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STUDY OF THE PPGALNACT2 GLYCOSYLTRANSFERASE CATALYTIC MECHANISM BY QM/MM METHODS
Rok: 2012, druh: Konferenční abstrakty
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Substrate Assisted Catalytic Mechanism of O GlcNAc Transferase Discovered by Quantum Mechanics/Molecular Mechanics Investigation
J. Am. Chem. Soc., rok: 2012, ročník: 134, vydání: 37, DOI
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Theoretical Description of Carbohydrate-Aromatic CH-pi Interactions Additive Properties via DFT and Ab Initio Calculations
Rok: 2012, druh: Konferenční abstrakty