Molecular Modeling:Prediction of the structure of Host-Guest complexes

R. Claramunt; M. García; M. Farrán; Dolores Santa María

doi:10.3390/ecsoc-14-00407

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Molecular Modeling:Prediction of the structure of Host-Guest complexes

R. M. Claramunt

M. A. García

M. A. Farrán

Dolores Santa María

¹ Departamento de Química Orgánica y Bio-Orgánica, Facultad de Ciencias, UNED, Paseo de Senda del Rey 9, E-28040 Madrid, Spain

Published: 19 October 2010 by MDPI in The 14th International Electronic Conference on Synthetic Organic Chemistry session Computational Chemistry

https://doi.org/10.3390/ecsoc-14-00407

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

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R. Claramunt

M. García

M. Farrán

Dolores Santa María