Computer System with Advanced Graphics

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Chemistry Departments engaged in front-line research use computers with graphics terminals for the dual purposes of carrying out rapid calculations and for studying and displaying important chemical structures. This award from the Chemical Instrumentation Program will help the Chemistry Department of Duke University to acquire a computer system with a graphics terminal. The areas of chemical research that will be enhanced by the acquisition include the following: 1) Ab initio calculations of the NMR chemical shift 2) Conformational studies of carbohydrates 3) Computer simulations of the molecular structure and dynamics of liquids and disordered solids 4) Chemometric analysis of retention data 5) Free radical macrocyclization 6) Protonated base pairs and cross-strand mutagenisis