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Molecular Modeling:Prediction of the structure of Host-Guest complexes
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1  Departamento de Química Orgánica y Bio-Orgánica, Facultad de Ciencias, UNED, Paseo de Senda del Rey 9, E-28040 Madrid, Spain

Abstract: The molecular recognition features of urea derivatives including (+)-biotin methyl ester with hosts containing 2,6-bisamidopyridine or 2,5-bisamidopyrrole bearing pyridyl or 1,8-naphthyridyl groups have been studied by Monte Carlo (MC) conformational search. The most probable conformation and the associated energy of the complexes have been obtained.
Keywords: Molecular Recognition; Monte Carlo conformational search; Pyridines; Pyrroles