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Statements

Subject Item
n2:RIV%2F00216224%3A14310%2F10%3A00043537%21RIV11-GA0-14310___
rdf:type
n5:Vysledek skos:Concept
dcterms: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.
dcterms: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
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
skos:notation
RIV/00216224:14310/10:00043537!RIV11-GA0-14310___
n3:aktivita
n6:S n6:P n6:Z
n3:aktivity
P(GD301/09/H004), P(LC06030), S, Z(MSM0021622413)
n3:dodaniDat
n15:2011
n3:domaciTvurceVysledku
n4:5651697 n4:4347374 n4:3466272
n3:druhVysledku
n18:O
n3:duvernostUdaju
n16:S
n3:entitaPredkladatele
n10:predkladatel
n3:idSjednocenehoVysledku
257060
n3:idVysledku
RIV/00216224:14310/10:00043537
n3:jazykVysledku
n11:eng
n3:klicovaSlova
lectin; carbohydrate; thermodynamic integration; PA-IIL; CV-IIL; molecular modelling
n3:klicoveSlovo
n8:molecular%20modelling n8:PA-IIL n8:lectin n8:thermodynamic%20integration n8:CV-IIL n8:carbohydrate
n3:kontrolniKodProRIV
[3CC6AF318E1D]
n3:obor
n17:CE
n3:pocetDomacichTvurcuVysledku
3
n3:pocetTvurcuVysledku
3
n3:projekt
n12:LC06030 n12:GD301%2F09%2FH004
n3:rokUplatneniVysledku
n15:2010
n3:tvurceVysledku
Alán, Jan Koča, Jaroslav Kulhánek, Petr
n3:zamer
n13:MSM0021622413
n14:organizacniJednotka
14310