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Computational Chemistry

Computational chemistry has become one of the hottest areas of current chemical research, and now even has its own research journal in addition to the hundreds of articles that appear each month in the traditional chemistry journals. This explosion has come about because of the affordable availability of computing power that didn’t exist as little as ten years ago. The increase in computing power, along with the advances in molecular visualization techniques, has made the older concepts of QSAR (Quantitative Structure-Activity Relationships) the basis for a number of successes in practical rational drug design. As astounding as these gains have been, there is an ever expanding need for still more computing power.

The Chemistry Department at Cornell has long recognized the need for training Ph.D. students and Chemistry majors in these topics. Realistically, this kind of training can only be acquired by hands-on experience with the various techniques of computational chemistry. We have a dedicated graduate course, Chem 765, that provides just such experience. Currently, this course utilizes a combination of high-end Pentium systems and the Cornell University IBM SP2 supercomputer. In order to keep Chem 765 on the cutting edge, we need to increase the power of our Pentium cluster to a workstation-level of performance. We also would like to significantly enhance our graphical-visualization capabilities so that we can incorporate real-time 3-D manipulations (protein folding, enzyme-substrate docking). We will also adapt Gaussian 94, which can perform accurate high-level ab initio calculations on a variety of chemical systems to the Windows NT/ Intel multiprocessor workstation.

Finally, having access to such computing power will enable us to expose both our students and faculty to some of the (current) fringes of computational chemistry. One goal is to extend retro-synthetic analysis, to deal with the inherently fuzzy logic, large data bases, pattern recognition, and artificial intelligence required to design organic syntheses.

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Last modified on: 10/05/99