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000281886 1001_ $$0P:(DE-HGF)0$$aFanfrlík, Jindřich$$b0$$eCorresponding author
000281886 245__ $$aThe Effect of Halogen-to-Hydrogen Bond Substitution on Human Aldose Reductase Inhibition
000281886 260__ $$aWashington, DC$$bSoc.$$c2015
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000281886 520__ $$aThe effect of halogen-to-hydrogen bond substitution on the binding energetics and biological activity of a human aldose reductase inhibitor has been studied using X-ray crystallography, IC50 measurements, advanced binding free energy calculations, and simulations. The replacement of Br or I atoms by an amine (NH2) group has not induced changes in the original geometry of the complex, which made it possible to study the isolated features of selected noncovalent interactions in a biomolecular complex.
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000281886 7001_ $$0P:(DE-HGF)0$$aRuiz, Francesc X.$$b1
000281886 7001_ $$0P:(DE-HGF)0$$aKadlčíková, Aneta$$b2
000281886 7001_ $$0P:(DE-HGF)0$$aŘezáč, Jan$$b3
000281886 7001_ $$0P:(DE-HGF)0$$aCousido-Siah, Alexandra$$b4
000281886 7001_ $$0P:(DE-HGF)0$$aMitschler, André$$b5
000281886 7001_ $$0P:(DE-HGF)0$$aHaldar, Susanta$$b6
000281886 7001_ $$0P:(DE-HGF)0$$aLepšík, Martin$$b7
000281886 7001_ $$0P:(DE-HGF)0$$aKolář, Michal H.$$b8
000281886 7001_ $$0P:(DE-HGF)0$$aMajer, Pavel$$b9
000281886 7001_ $$0P:(DE-HGF)0$$aPodjarny, Alberto D.$$b10$$eCorresponding author
000281886 7001_ $$0P:(DE-HGF)0$$aHobza, Pavel$$b11
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