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rdf:type
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Description
| - Molecular recognition of carbohydrates by proteins plays a key role in many biological processes including immune response, pathogen entry into a cell, cell-cell adhesion and so forth1-5. Recent studies show that key role in protein - saccharide recognition may play dispersive interactions, such as CH/pi interactions of aromatic amino acids with non polar faces of carbohydrates. In this study we present the first systematic computational three-dimensional scan of carbohydrate hydrophobic patches for the ability to interact via CH/pi dispersion interactions. The carbohydrates b-D-glucopyranose, b-D-mannopyranose and a-L-fucopyranose were studied in a complex with a benzene molecule, which served as a model of the CH/pi interaction in carbohydrate/protein complexes. The 3D relaxed scans were performed at the SCC-DFTB-D level with 3 757 grid points for both carbohydrate hydrophobic sides. The interaction energy of all grid points was recalculated at the DFT-D BP/def2-TZVPP level.
- Molecular recognition of carbohydrates by proteins plays a key role in many biological processes including immune response, pathogen entry into a cell, cell-cell adhesion and so forth1-5. Recent studies show that key role in protein - saccharide recognition may play dispersive interactions, such as CH/pi interactions of aromatic amino acids with non polar faces of carbohydrates. In this study we present the first systematic computational three-dimensional scan of carbohydrate hydrophobic patches for the ability to interact via CH/pi dispersion interactions. The carbohydrates b-D-glucopyranose, b-D-mannopyranose and a-L-fucopyranose were studied in a complex with a benzene molecule, which served as a model of the CH/pi interaction in carbohydrate/protein complexes. The 3D relaxed scans were performed at the SCC-DFTB-D level with 3 757 grid points for both carbohydrate hydrophobic sides. The interaction energy of all grid points was recalculated at the DFT-D BP/def2-TZVPP level. (en)
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Title
| - THEORETICAL INVESTIGATION OF THE CARBOHYDRATE CH/pi INTERACTIONS FAVOURABLE REGIONS IN THE CARBOHYDRATE SURROUNDINGS
- THEORETICAL INVESTIGATION OF THE CARBOHYDRATE CH/pi INTERACTIONS FAVOURABLE REGIONS IN THE CARBOHYDRATE SURROUNDINGS (en)
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skos:prefLabel
| - THEORETICAL INVESTIGATION OF THE CARBOHYDRATE CH/pi INTERACTIONS FAVOURABLE REGIONS IN THE CARBOHYDRATE SURROUNDINGS
- THEORETICAL INVESTIGATION OF THE CARBOHYDRATE CH/pi INTERACTIONS FAVOURABLE REGIONS IN THE CARBOHYDRATE SURROUNDINGS (en)
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skos:notation
| - RIV/00216224:14740/11:00049971!RIV12-GA0-14740___
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http://linked.open...avai/riv/aktivita
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http://linked.open...avai/riv/aktivity
| - P(GD301/09/H004), P(LC06030), Z(MSM0021622413)
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http://linked.open...vai/riv/dodaniDat
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http://linked.open...aciTvurceVysledku
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http://linked.open.../riv/druhVysledku
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http://linked.open...iv/duvernostUdaju
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http://linked.open...titaPredkladatele
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http://linked.open...dnocenehoVysledku
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http://linked.open...ai/riv/idVysledku
| - RIV/00216224:14740/11:00049971
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http://linked.open...riv/jazykVysledku
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http://linked.open.../riv/klicovaSlova
| - CARBOHYDRATE; CH/pi INTERACTION; DFT-D (en)
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http://linked.open.../riv/klicoveSlovo
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http://linked.open...ontrolniKodProRIV
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http://linked.open...in/vavai/riv/obor
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http://linked.open...ichTvurcuVysledku
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http://linked.open...cetTvurcuVysledku
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http://linked.open...vavai/riv/projekt
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http://linked.open...UplatneniVysledku
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http://linked.open...iv/tvurceVysledku
| - Koča, Jaroslav
- Kozmon, Stanislav
- Matuška, Radek
- Spiwok, Vojtěch
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http://linked.open...n/vavai/riv/zamer
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http://localhost/t...ganizacniJednotka
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