NIH GRANT, ACCESS TO JONAS

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This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. We intend to perform test calculations on four projects on jonas: QM/MM studies of ClC ion channels and of metal selectivity and substrate specificity in Aeromonas proteolytica aminopeptidase; conformation and charge distribution of inhaled anesthetic in liquid environments; and, a coupled-cluster study of torsional potentials for biomimetic polymers. We would like to point out that the projects are not likely to be completed on the GS1280 platform with only 1 processors due to their high computational demands. Nevertheless, with the prospect for future expansion of the machine to 128 processors, it is certainl important to test its performance on large-scale biological applications. This is precisely our intent.