Theodore Nikitopoulos: "Molecular conformation search by matrix perturbations"
University of Crete

We present a new method for systematically identifying conformations of molecules having many geometric constraints (e.g., cycloalkanes.) The main tools include, besides traditional iterative optimization, distance geometry and matrix perturbations for minimizing singular (or eigen-) values of real symmetric matrices. In this direction, we are able to bound the number of degrees of freedom on the conformation manifold. Our public domain Matlab implementation is illustrated to molecules of up to 20 atoms.

Joint work with Ioannis Emiris.