We present a reliable and accurate solution to the induced fit docking problem for protein–ligand binding by combining ligand-based pharmacophore docking, rigid receptor protein structure prediction with explicit solvent molecular dynamics simulations. This novel methodology in detailed retrospective prospective testing succeeded determine modes root-mean-square deviation within 2.5 Å over 90% ...

A new chromatographic procedure was proposed for the separation of propranolol (PRN) enantiomers based upon enantioselective chiral ligand-exchange chromatography. The separation was carried out on a short C8 column leading to considerably short separation time. L-alanine and Cu2+ were applied as chiral selector and central bivalent complexing ion, respectively. It was found that the kind of co...

Conformers of [M(ABC)6] complex have been enumerated on the basis of computational group theory, where M is the central metal, and ABC is the ligand, bound to M through A. Based on the 16 conformers of the M(AB)6 core unit, 7173 conformers have been found for the [M(ABC)6] complex, which are assigned to nine point groups, 1 D3d, 4 D3, 4 S6, 5 C2h, 7 C3, 182 C2, 15 Cs, 23 Ci, and 6932 C1.

A new chromatographic procedure was proposed for the separation of propranolol (PRN) enantiomers based upon enantioselective chiral ligand-exchange chromatography. The separation was carried out on a short C8 column leading to considerably short separation time. L-alanine and Cu2+ were applied as chiral selector and central bivalent complexing ion, respectively. It was found that the kind of co...

Few novel cobalt(II) and copper(II) complexes [M(fmp)3]Cl2, [M(fmp)(bpy)2]Cl2,[M(fmp)(phen)2]Cl2 and [M(fmp)(phen)(bpy)]Cl2 (fmp = 3-furan-2-ylmethylene-pentane-2,4-dione, phen = 1,10-phenanthroline, bpy = 2,2'-bipyridine) have been synthesized andcharacterized by elemental analyses, molar conductance, magnetic susceptibility measurements,IR, electronic, EPR, mass spectra and cyclic voltammetri...