DEVELOPMENT AND APPLICATION OF ADVANCED MOLECULAR DYNAMICS ALGORITHMS AND ANALY

这个子项目是利用资源的许多研究子项目之一。 由NIH/NCRR资助的中心拨款提供。对子项目的主要支持 子项目的首席调查员可能是由其他来源提供的， 包括美国国立卫生研究院的其他来源。为子项目列出的总成本可能 表示该子项目使用的中心基础设施的估计数量， 不是由NCRR赠款提供给次级项目或次级项目工作人员的直接资金。 我们要求在一系列TeraGrid机器上总共提供4,135,000个SU，以支持三个不同的项目：1)通过使用微调弹性带分子动力学模拟来预测人腺病毒蛋白酶激活途径。2)发展分析大规模MD模拟的新方法。3)用琥珀FF99SB和GLYCAM06力场相结合的方法模拟纤维生物水解酶-I的催化结合模块。

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. We are requesting a total of 4,135,000 SUs on a range of TeraGrid machines to support three distinct projects: 1) Prediction of the Human Adenovirus Protease Activation Pathway via the use of Nudged Elastic Band Molecular Dynamics Simulations. 2) Development of Novel Approaches for Analysis of Large Scale MD Simulations. 3) Simulations of the Catalytic Binding Module of Cellobiohydrolase-I using a combination of the AMBER FF99SB and GLYCAM06 force fields.