Although once the province of the specialized theoretical chemist, Computational Chemistry is emerging as a pivotal dis cipline both in the academic and industrial areas. Computa tional Chemistry is rapidly evolving into an essential tool for experimentalists theorists in all branches of Chemistry as well as related fields of Biochemistry, Biology, Pharmacology, Chemical Engineering, and Materials Science. The coupling of a powerful visualization workstation to the high performance computational capability associated with the RISC workstation, clusters of distributed workstations, distributed parallel clusters and integrated with sophisticated molecular modeling packages make computation attractive, often crucial, to the experimental chemist both in academia and in industry. The emergence of molecular modeling as a scientific discipline will be demonstrated by applying molecular modeling concepts to the problem of conducting polyaniline polymers showing and discussing how they are constructed, manipulated and analyzed utilizing the available hardware and software at Watson.
Contact: Angelo Rossi, rossi@watson.ibm.com