About: Exploring the Nature of Carbohydrate-Aromatic Dispersion Interactions via Sophisticated Computational Chemistry Tools

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	There are several ways how saccharides interact with proteins. The role of dispersion-driven CH-pi interactions in protein-carbohydrate interactions has been underestimated for a long time. This type of interaction occurs between carbohydrate apolar faces and aromatic amino-acid residues. We introduce first systematic study of CH-pi interactions between selected carbohydrates and aromatic amino-acid models: benzene and naphtalene. 3D interaction energy (Eint) scan was performed to elucidate interaction energy maps for carbohydrate-benzene interaction. Resulting most stable complexes were reoptimized and their Eint were refined at highly-sophisticated level. To study possible degree of additivity, we used geometries of carbohydrate-benzene complexes to build-up monodentate (interaction with one CH-group) and bidentate (interaction with two CH-groups) carbohydrate-naphtalene complexes. Also these complexes underwent the optimization and energy refinement procedure as described. There are several ways how saccharides interact with proteins. The role of dispersion-driven CH-pi interactions in protein-carbohydrate interactions has been underestimated for a long time. This type of interaction occurs between carbohydrate apolar faces and aromatic amino-acid residues. We introduce first systematic study of CH-pi interactions between selected carbohydrates and aromatic amino-acid models: benzene and naphtalene. 3D interaction energy (Eint) scan was performed to elucidate interaction energy maps for carbohydrate-benzene interaction. Resulting most stable complexes were reoptimized and their Eint were refined at highly-sophisticated level. To study possible degree of additivity, we used geometries of carbohydrate-benzene complexes to build-up monodentate (interaction with one CH-group) and bidentate (interaction with two CH-groups) carbohydrate-naphtalene complexes. Also these complexes underwent the optimization and energy refinement procedure as described. (en)
Title	Exploring the Nature of Carbohydrate-Aromatic Dispersion Interactions via Sophisticated Computational Chemistry Tools Exploring the Nature of Carbohydrate-Aromatic Dispersion Interactions via Sophisticated Computational Chemistry Tools (en)
skos:prefLabel	Exploring the Nature of Carbohydrate-Aromatic Dispersion Interactions via Sophisticated Computational Chemistry Tools Exploring the Nature of Carbohydrate-Aromatic Dispersion Interactions via Sophisticated Computational Chemistry Tools (en)
skos:notation	RIV/00216224:14310/12:00058656!RIV13-GA0-14310___
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(GD301/09/H004), Z(MSM0021622413)
http://linked.open...vai/riv/dodaniDat	2013
http://linked.open...aciTvurceVysledku	Matuška, Radek Kozmon, Stanislav Koča, Jaroslav
http://linked.open.../riv/druhVysledku	O - Ostatní výsledky nezařaditelné do žádného z výše uvedených druhů výsledku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Masarykova univerzita / Přírodovědecká fakulta
http://linked.open...dnocenehoVysledku	135840
http://linked.open...ai/riv/idVysledku	RIV/00216224:14310/12:00058656
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Dispersion interaction carbohydrates CH-pi interaction benzene naphtalene (en)
http://linked.open.../riv/klicoveSlovo	Dispersion interaction carbohydrates CH-pi interaction benzene naphtalene
http://linked.open...ontrolniKodProRIV	[BD93361BEFAE]
http://linked.open...in/vavai/riv/obor	CE
http://linked.open...ichTvurcuVysledku	3 (xsd:int)
http://linked.open...cetTvurcuVysledku	4 (xsd:int)
http://linked.open...vavai/riv/projekt	Molecular and structural biology of selected antitumor drugs. From mechanistic studies to chemotherapy of tumors
http://linked.open...UplatneniVysledku	2012
http://linked.open...iv/tvurceVysledku	Koča, Jaroslav Kozmon, Stanislav Matuška, Radek Spiwok, Vojtěch
http://linked.open...n/vavai/riv/zamer	Proteiny v metabolismu a při interakci organismů s prostředím
http://localhost/t...ganizacniJednotka	14310

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