EventsThe 14th International Electronic Conference on Synthetic Organic Chemistry
Event submissions
Published
with-doi10.3390/ecsoc-14-00407
This submission belongs to the session e. Computational Chemistry of the event The 14th International Electronic Conference on Synthetic Organic Chemistry
Published date
19 Oct, 2010
Citation
R. M. Claramunt, M. A. García, M. A. Farrán, Dolores Santa María, Molecular Modeling:Prediction of the structure of Host-Guest complexes, in Proceedings of The 14th International Electronic Conference on Synthetic Organic Chemistry, 1 November–30 November 2010, MDPI: Basel, Switzerland, doi: 10.3390/ecsoc-14-00407
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Molecular Modeling:Prediction of the structure of Host-Guest complexes

R. M. Claramunt 1
M. A. García 1
M. A. Farrán 1
Dolores Santa María 1
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
Microwave-assisted Synthesis of Fuel Cell Catalyst
Stereoselective Synthesis of Previously Unattainable Enantio(diastereo)enriched Bridged Tetrahydro-2-benzazepines.