About: Employment of free energy calculations to estimation of carbohydrates affinities towards PA-IIL superfamily lectins

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Binding free energy is the important thermodynamic property used for description of affinity of ligand to receptor. It is used in drug design for fast qualitative ranking of drug-like compounds. Experimental laboratory procedure leading to acquirement of binding free energy is multi step approach, which is long and possibly without results. Problems with purification and obtaining of efficient concentration of sample for measurement of thermodynamic parameters are most common. Thus free energy calculations are convenient supply laboratory measurements. When 3D structure of ligand receptor complex is available, then binding free energies can be calculated. Moreover affinities of structurally similar ligands can be then easily calculated. Most demanding objective in this field is preparation of universal procedure for calculations of carbohydrate affinities to lectins. Binding free energy is the important thermodynamic property used for description of affinity of ligand to receptor. It is used in drug design for fast qualitative ranking of drug-like compounds. Experimental laboratory procedure leading to acquirement of binding free energy is multi step approach, which is long and possibly without results. Problems with purification and obtaining of efficient concentration of sample for measurement of thermodynamic parameters are most common. Thus free energy calculations are convenient supply laboratory measurements. When 3D structure of ligand receptor complex is available, then binding free energies can be calculated. Moreover affinities of structurally similar ligands can be then easily calculated. Most demanding objective in this field is preparation of universal procedure for calculations of carbohydrate affinities to lectins. (en)
Title	Employment of free energy calculations to estimation of carbohydrates affinities towards PA-IIL superfamily lectins Employment of free energy calculations to estimation of carbohydrates affinities towards PA-IIL superfamily lectins (en)
skos:prefLabel	Employment of free energy calculations to estimation of carbohydrates affinities towards PA-IIL superfamily lectins Employment of free energy calculations to estimation of carbohydrates affinities towards PA-IIL superfamily lectins (en)
skos:notation	RIV/00216224:14310/10:00043537!RIV11-GA0-14310___
http://linked.open...avai/riv/aktivita	P S Z
http://linked.open...avai/riv/aktivity	P(GD301/09/H004), P(LC06030), S, Z(MSM0021622413)
http://linked.open...vai/riv/dodaniDat	2011
http://linked.open...aciTvurceVysledku	Kulhánek, Petr Koča, Jaroslav Alán, Jan
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	257060
http://linked.open...ai/riv/idVysledku	RIV/00216224:14310/10:00043537
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	lectin; carbohydrate; thermodynamic integration; PA-IIL; CV-IIL; molecular modelling (en)
http://linked.open.../riv/klicoveSlovo	carbohydrate lectin PA-IIL CV-IIL molecular modelling thermodynamic integration
http://linked.open...ontrolniKodProRIV	[3CC6AF318E1D]
http://linked.open...in/vavai/riv/obor	CE
http://linked.open...ichTvurcuVysledku	3 (xsd:int)
http://linked.open...cetTvurcuVysledku	3 (xsd:int)
http://linked.open...vavai/riv/projekt	Molecular and structural biology of selected antitumor drugs. From mechanistic studies to chemotherapy of tumors Biomolecular centre
http://linked.open...UplatneniVysledku	2010
http://linked.open...iv/tvurceVysledku	Koča, Jaroslav Kulhánek, Petr Alán, Jan
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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