This research will develop new computational methods and software for determining the conformation states and kinematic behavior of mobile molecules by means of geometric reasoning. The resultant computer programs are expected to be of value to researchers in many areas of structural chemistry and biochemistry, including spectroscopists who wish to interpret their data in terms of a precise molecular model, stereochemists who need to find all the conformers consistent with a given bonding arrangement, and molecular biologists attempting to predict protein and nucleic acid conformation. Because a wide variety of information concerning the structure of molecules can be encoded in terms of constraints on their interatomic distances, our first goal is to improve our understanding of and ability to reason directly with these constraints. The next goal is to devise more efficient and reliable methods of finding atomic coordinates compatible with the constraints, and determining what motions are consistent with them. The final goal is to develop a user-friendly, window-oriented interface that enables one to visually prepare the input, perform the computations, and analyze their results graphically.
