Biodesign proposes to develop a computer software program which incorporates experimental NMR data into automated predictions of the three dimensional structures of proteins. The work in Phase I will involve the development of computer algorithms which reliably and efficiently generate protein structures which agree with the experimental data. In addition to conforming to experimental data, they will build capabilities into the algorithms which ensure that the predicted structures are found to be reasonable in terms of their detailed geometric analysis, and that the predicted structures correspond to a stable energy structure from a molecular mechanics point of view. BioDesign further intends to investigate NOE distance constraint scaling procedures, Monte-Carlo Techniques to aid in the searching of conformational space and manipulation of atomic sizes to generate efficient structure prediction algorithms.
