About: STUDY OF THE ADDITIVE PROPERTIES OF THE CARBOHYDRATE AROMATIC CH-Pi INTERACTION BY THE DFT AND AB INITIO CALCULATIONS

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Description	The CH/pi interactions that occur between carbohydrates and aromatic amino-acids are strongly involved in carbohydrate-recognition process. However, their influence to the recognition process has been underestimated for a long time. It has been recently shown that the strength of the CH/pi interactions is comparable to classical hydrogen bond. Presented computational study aims to describe the degree of additivity of the CH/pi interaction analyzing the interaction energy of carbohydrate-benzene complexes with monodentate (one CH/pi contact) and bidentate (two CH/pi contacts) carbohydrate-naphtalene complexes. All model complexes were optimized at DFT-D BP/def2 TZVPP level of theory, followed by refinement of interaction energies at highly-correlated and accurate CCSD(T)/CBS level. Also Boltzmann weighted populations of naphtalene/carbohydrate complexes were calculated for each carbohydrate apolar face.Deeper analysis discovers certain measurable degree of additivity. The CH/pi interactions that occur between carbohydrates and aromatic amino-acids are strongly involved in carbohydrate-recognition process. However, their influence to the recognition process has been underestimated for a long time. It has been recently shown that the strength of the CH/pi interactions is comparable to classical hydrogen bond. Presented computational study aims to describe the degree of additivity of the CH/pi interaction analyzing the interaction energy of carbohydrate-benzene complexes with monodentate (one CH/pi contact) and bidentate (two CH/pi contacts) carbohydrate-naphtalene complexes. All model complexes were optimized at DFT-D BP/def2 TZVPP level of theory, followed by refinement of interaction energies at highly-correlated and accurate CCSD(T)/CBS level. Also Boltzmann weighted populations of naphtalene/carbohydrate complexes were calculated for each carbohydrate apolar face.Deeper analysis discovers certain measurable degree of additivity. (en)
Title	STUDY OF THE ADDITIVE PROPERTIES OF THE CARBOHYDRATE AROMATIC CH-Pi INTERACTION BY THE DFT AND AB INITIO CALCULATIONS STUDY OF THE ADDITIVE PROPERTIES OF THE CARBOHYDRATE AROMATIC CH-Pi INTERACTION BY THE DFT AND AB INITIO CALCULATIONS (en)
skos:prefLabel	STUDY OF THE ADDITIVE PROPERTIES OF THE CARBOHYDRATE AROMATIC CH-Pi INTERACTION BY THE DFT AND AB INITIO CALCULATIONS STUDY OF THE ADDITIVE PROPERTIES OF THE CARBOHYDRATE AROMATIC CH-Pi INTERACTION BY THE DFT AND AB INITIO CALCULATIONS (en)
skos:notation	RIV/00216224:14740/12:00058653!RIV13-GA0-14740___
http://linked.open...avai/riv/aktivita	P
http://linked.open...avai/riv/aktivity	P(ED1.1.00/02.0068), P(GD301/09/H004)
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 / Středoevropský technologický institut
http://linked.open...dnocenehoVysledku	172208
http://linked.open...ai/riv/idVysledku	RIV/00216224:14740/12:00058653
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	dispersion interaction carbohydrates ch/pi (en)
http://linked.open.../riv/klicoveSlovo	dispersion interaction carbohydrates ch/pi
http://linked.open...ontrolniKodProRIV	[8805415DC3D8]
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	3 (xsd:int)
http://linked.open...cetTvurcuVysledku	4 (xsd:int)
http://linked.open...vavai/riv/projekt	Central european institute of technology 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://localhost/t...ganizacniJednotka	14740

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