COMPUTER MODELLILNG AND OTHER THERORETICAL STUDIES OF BIOPOLYMERS

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The most fundamental advance involved a molecular dynamics simulation of an unsaturated lipid bilayer, along with a novel analysis the results to obtain a statistically meaningful comparison with x-ray diffraction data. Agreement of simulation and experiment was proven to be excellent, paving the way for simulations complex membranes. A systematic comparison of order parameters and x-ray diffraction profiles versus surface area for saturated lipid bilayers was completed and accepted for publication. Hydrodynamic calculations were carried out on fibronectin and the ribosomal protein L11-C76, to investigate their flexibility. Preliminary results indicate a serious flaw in the analysis methods that were being applied to the experimental data (the program X-PLOR generates conformations that are poor starting points). This should have major ramifications in the structural analysis of proteins by NMR, and ultimately, in the characterization of proteins in vaccine formulations.