USING AMBER TO PROBE STRUCTURE, DYNAMICS AND INTERACTION

这个子项目是利用由NIH/NCRR资助的中心拨款提供的资源的许多研究子项目之一。子项目和调查员(PI)可能从另一个NIH来源获得了主要资金，因此可能会出现在其他CRISE条目中。列出的机构是针对中心的，而不一定是针对调查员的机构。在过去的十年里，我们开发了一套用于生物分子模拟的程序，并将其应用于各种生物分子系统。此外，我们小组还开发了用于弹道分析的PTRAJ软件。我们工作的一个重要部分涉及大分子结构的可视化，我们一直是MIDAS和Chimera软件套件的长期用户。我们的出版物重点介绍了最近的进展。

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. Over the past decade, we have developed and applied the AMBER suite of programs for biomolecular simulation to a wide variety of biomolecular systems. In addition, our group has developed the ptraj software for trajectory analysis. A significant part of our work involves visualization of the macromolecular structures and we have been a long-time user of both Midas and the Chimera suite of software. Recent progress is highlighted in our publications.