NIH GRANT, ACCESS TO JONAS

这个子项目是许多研究子项目中利用 资源由NIH/NCRR资助的中心拨款提供。子项目和 调查员(PI)可能从NIH的另一个来源获得了主要资金， 并因此可以在其他清晰的条目中表示。列出的机构是 该中心不一定是调查人员的机构。 我们打算在四个项目上进行测试计算：CLC离子通道的QM/MM研究、气单胞菌蛋白水解酶的金属选择性和底物专一性研究；吸入麻醉剂在液体环境中的构象和电荷分布；以及仿生聚合物扭转势的耦合簇研究。我们想指出的是，这些项目不太可能在只有1个处理器的GS1280平台上完成，因为它们对计算的要求很高。然而，随着这台机器未来扩展到128个处理器的前景，在大规模生物应用中测试它的性能肯定是重要的。这正是我们的意图。

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.