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Hello, The following event may be of interest to you: Intramolecular H-bonding in Aromatic Oligoamide Foldamers Friday, March 22, 2013 A lecture byJessica GeerCandidate for the position in ChemistryAromatic oligoamide foldamers are synthetic oligomers that adopt stable secondary structures in solution and can be designed to have therapeutic applications. The design process draws on the principles that govern biopolymer shapes and thus leads to structures that mimic motifs found in biochemical systems. Among many strategies used in foldamer design, hydrogen bonding (H-bonding) has served as a very effective designing tool due to the strength and directional characteristics. We investigate various intramolecular H-bond patterns, with a focus on the influence that one H-bond has on the strength of another, shared one.A comprehensive ab initio study followed by a Natural Bond Orbital (NBO) analysis has been performed on diarylamide model compounds. Our analysis demonstrates to what extent cooperativity between shared H-bonds exist in these types of foldamer units. Using our torsional profile and NBO analysis, we will discuss cooperativity of the shared H-bonds. In addition, a realistic assessment of the torsional distributions is necessary to accurately describe the behavior of the model compounds in various environments. Therefore, following quantum mechanic analysis, molecular dynamic simulations were performed in the gas phase, methanol, chloroform and water solvent systems. Torsional parameters obtained from ab initio calculations were applied to the general AMBER force field (GAFF). Location: RKC 115 Sponsor: Division of Science, Mathematics, and Computing Contact: Craig Anderson. E-mail: [email protected] Phone: 845-752-2356 If you would like to see more events please visit the following URL: http://www.bard.edu/news/events/