TERASCALE QUANTUM SIMULATIONS FOR CHEMICAL BIOLOGY

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。 该方案要求在TeraGrid计算资源上占用CPU时间。拟议的研究涉及两个离子通道，Kv和M2，以及超氧化物还原酶(SOR)金属酶。所使用的方法将涉及经典分子动力学、混合量子力学/分子力学(QM/MM)和从头计算。这里提出的工作目前由美国国立卫生研究院和美国国家科学基金会资助。

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. This proposal requests CPU time on TeraGrid computing resources. The proposed research involves the study of two ion channels, Kv and M2, as well as superoxide reductase (SOR) metalloenzymes. The methods used will involve classical molecular dynamics, hybrid quantum mechanics/molecular mechanics (QM/MM), and ab initio calculations. The work proposed here is currently funded by the NIH and NSF.