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Molecular Modeling:Prediction of the structure of Host-Guest complexes
Published: 19 October 2010 by MDPI in The 14th International Electronic Conference on Synthetic Organic Chemistry session Computational Chemistry
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