INSIGHT INTO BIOMOLECULAR STRUCTURE, DYNAMICS, INTERACTIONS AND ENERGETIC FROM

这个子项目是许多利用资源的研究子项目之一 由NIH/NCRR资助的中心拨款提供。子项目的主要支持 而子项目的主要调查员可能是由其他来源提供的， 包括其它NIH来源。 列出的子项目总成本可能 代表子项目使用的中心基础设施的估计数量， 而不是由NCRR赠款提供给子项目或子项目工作人员的直接资金。 要求更新TRAC计算资源的访问权限，以支持犹他州大学Cheatham实验室的一系列合作项目，这些项目以生物分子模拟方法的开发和应用为中心，以深入了解生物分子结构，动力学，相互作用和能量学。我们的实验室是AMBER的开发者之一，我们的目标是测试、评估、验证和打破现有的方法和力场，以改进它们。2011年评估、验证和力场开发以外的应用项目包括以下内容，括号内为实验合作者：止血肽的设计（Davis，犹他州），靶向RNA的丙型肝炎病毒抑制剂的设计（戴维斯，雷尼尔，哈格多恩@犹他州），RNA动力学（Hall，WUSTL）、更好的蛋白质-蛋白质界面的设计（Lim，犹他州）、细胞色素P450代谢物的鉴定（Yost，犹他州）和动态蛋白质的SAXS表征（布卢门塔尔，犹他州）。

This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. Primary support for the subproject and the subproject's principal investigator may have been provided by other sources, including other NIH sources. The Total Cost listed for the subproject likely represents the estimated amount of Center infrastructure utilized by the subproject, not direct funding provided by the NCRR grant to the subproject or subproject staff. Renewal of access to TRAC computational resources is requested to support a large series of collaborative projects in the Cheatham lab at the University of Utah centering on the development and application of biomolecular simulation methods to give insight into biomolecular structure, dynamics, interactions and energetics. Our lab is one of the AMBER developers and has a strong aim to test, assess, validate and break existing methods and force fields in order to improve them. Application projects beyond assessment, validation and force field development in 2011 include the following, with experimental collaborators in parentheses: design of hemostatic peptides (Davis, Utah), design of Hepatitis C virus inhibitors targeting RNA (Davis, Rainier, Hagedorn @ Utah), RNA dynamics (Hall, WUSTL), design of better protein-protein interfaces (Lim, Utah), identification of cytochrome P450 metabolites (Yost, Utah), and characterization of SAXS for dynamic proteins (Blumenthal, Utah).