STRUCTURAL CHARACTERIZATION OF PEPTOIDS

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We are using the molecular modelling and graphics facilities at the Computer Graphics Laboratory to complement our research into the structure and dynamics of poly-N-substituted glycine molecules, or peptoids (1-3). Peptoids are a new class of structured heteropolymer. They are similar to peptides, but lack the capability of forming a hydrogen-bonding network. We have been synthesizing and characterizing the structural and functional properties of these molecules in collaboration with Prof. Fred Cohen and the Bio-Organic Chemistry group at Chiron Corp. Using biophysical techniques such as circular dichroism, differential scanning calorimetry, and NMR, we have found that certain peptoid sequences self-assemble into repeating secondary structures. I order to better understand the conformational ordering of peptoids, we have been strongly reliant on a variety of modelling techniques. These include molecular mechanics and quantum mechanics calculations we have used to predict low energy conformers of peptoids. The CGL facilities are important for conducting and examining the results of these calculations. In addition, we will use molecular graphics packages to visualize and interpret three-dimensional structures obtained by X-ray crystallography and solution NMR structures, if and when these become available.