IRIS MODEL 4D220 VGX WORKSTATION

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Funds are sought for an IRIS Model 4D220 VGX Computer Graphics Workstation and accessories from Silicon Graphics Computer Systems. This workstation will be employed primarily by a group of five faculty and their associates who are all engaged in investigating mechanisms of synthesis and structural characterization of carcinogen-DNA adducts. The workstation will be employed in molecular modeling of reaction mechanisms and adduct conformations with the molecular modeling package INSIGHT/DISCOVER from Biosym Technologies, Inc. In addition, the workstation will be used to carry out molecular mechanics and molecular dynamics calculations for these adducts with our own program, DUPLEX, and with AMBER. Use of the IRIS workstation for the computation intensive molecular mechanics and dynamics calculations will alleviate supercomputing resource constraints, and will be far less costly. These computational efforts yield atomic resolution views of adducts in agreement with experimental data obtained in solution studies, and also offer plausible structural information for adducts where no data is at hand.