INSIGHT INTO BIOMOLECULAR STRUCTURE, DYNAMICS, INTERACTIONS AND ENERGETIC FROM

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。 我们建议继续我们对生物分子结构、动力学和相互作用的研究，重点在于揭示和克服经验力场和模拟方法的局限性。我们的应用领域集中在核酸和蛋白质的天然环境中，包括与其他配体、溶剂、离子和药物的相互作用。我们的主要应用程序代码是Amber及其特别优化的并行版本PMEMD。一些研究也涉及NAMD或CHARMM。

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 propose to continue our studies of biomolecular structure, dynamics and interaction focusing on exposing and overcoming limitations in the empirical force fields and simulation methods. Our application areas center on nucleic acids and proteins, in their native environment, including interaction with other ligands, solvent, ions, and drugs. Our primary application code is AMBER and its specially optimized parallel version, PMEMD. Some studies involve NAMD or CHARMM as well.