MODELING STUDIES OF BIOMOLECULAR SYSTEMS AND NANOMATERIALS

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。 我们在NCSA、PSC和SDSC的许多平台上请求1,997,600个SU在纳米和生物感兴趣的系统中进行模拟。我们将这项提案分为四个不同的单独项目。I.生物分子中FRET效率的计算。二、查加斯病相关蛋白结构及机制的研究。三、先进的QM/MM抽样。四、Ru基分子线。

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 request 1,997,600 SUs in a number of platforms at NCSA, PSC and SDSC to do simulations in systems of nano and biological interest. We have divided this proposal into four different individual projects. I. Computation of FRET efficiencies in biological molecules. II. Studies in Chagass disease related protein structure and mechanisms. III. Advanced QM/MM Sampling. IV. Ruthenium-based molecular wires.