TERASCALE QUANTUM SIMULATIONS FOR CHEMICAL BIOLOGY

该子项目是利用 由NIH/NCRR资助的中心赠款提供的资源。子项目和 研究者（PI）可能从另一个NIH来源获得主要资金， 因此可以在其他CRISP条目中表示。列出的机构是 中心，不一定是研究者的机构。 该提案要求TeraGrid计算资源上的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）金属酶的研究。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。这项工作目前由NIH和NSF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.