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Statements

Subject Item
n2:RIV%2F00216224%3A14310%2F12%3A00058656%21RIV13-GA0-14310___
rdf:type
n7:Vysledek skos:Concept
dcterms: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.
dcterms: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
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
skos:notation
RIV/00216224:14310/12:00058656!RIV13-GA0-14310___
n7:predkladatel
n19:orjk%3A14310
n4:aktivita
n13:Z n13:P
n4:aktivity
P(GD301/09/H004), Z(MSM0021622413)
n4:dodaniDat
n12:2013
n4:domaciTvurceVysledku
n14:8988250 n14:8499896 n14:4347374
n4:druhVysledku
n16:O
n4:duvernostUdaju
n18:S
n4:entitaPredkladatele
n6:predkladatel
n4:idSjednocenehoVysledku
135840
n4:idVysledku
RIV/00216224:14310/12:00058656
n4:jazykVysledku
n5:eng
n4:klicovaSlova
Dispersion interaction carbohydrates CH-pi interaction benzene naphtalene
n4:klicoveSlovo
n10:Dispersion%20interaction%20carbohydrates%20CH-pi%20interaction%20benzene%20naphtalene
n4:kontrolniKodProRIV
[BD93361BEFAE]
n4:obor
n17:CE
n4:pocetDomacichTvurcuVysledku
3
n4:pocetTvurcuVysledku
4
n4:projekt
n11:GD301%2F09%2FH004
n4:rokUplatneniVysledku
n12:2012
n4:tvurceVysledku
Koča, Jaroslav Kozmon, Stanislav Spiwok, Vojtěch Matuška, Radek
n4:zamer
n15:MSM0021622413
n3:organizacniJednotka
14310