A Parallel Global Optimization Method for Solving Molecular Cluster and Polymer Conformation Problems

Identifying the conformations that a molecular cluster or polymer assumes in nature is an important problem with many practical applications in biology and medicine It is believed that the naturally occurring molecular conformations minimize or nearly minimize the potential energy of the molecular cluster or polymer The problem of nding the molecular con guration s with the lowest potential energy is a challenging global optimization problem with a potentially huge number of local solutions over a very large parameter space We have developed a method to solve these types of problems and have experimented with both molecular cluster and polymer applications with very promising results We have implemented the method on powerful massively parallel computers because of the enormous computational requirements of solving these types of problems The parallel algorithms are interesting asynchronous multi level parallel algorithms