TOWARD UNDERSTANDING AMYLOIDO ALL-ATOM MOLECULAR DYNAMICS SIMUALTIONS OF AM

理解淀粉样蛋白的全原子分子动力学模拟

• 批准号: 8364238
• 负责人: YONG DUAN
• 金额: $ 0.11万
• 依托单位: CARNEGIE-MELLON UNIVERSITY
• 依托单位国家: 美国
• 财政年份: 2011
• 资助国家: 美国
• 起止时间: 2011-09-15 至 2013-07-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/8364238
• 关键词: Biomedical Research; Development; Funding; Grant; High Performance Computing; Mechanics; Modeling; National Center for Research Resources; Plant Roots; Principal Investigator; Process; Proteins; Research; Research Infrastructure; Resources; Source; United States National Institutes of Health; cost; molecular dynamics; protein folding; quantum; simulation; villin

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. Accurate simulation of the folding processes is a crucial step toward a full elucidation of the mechanisms of protein folding. Our recent successful ab initio all-atom molecular dynamics simulations of the folding processes of villin headpiece subdomain (HP35) to a Ca-RMSD (root-mean-square-deviation) of less than 0.5 indicates the potential to achieve high-accuracy protein modeling. We request continued support to further advancement toward highly accurate modeling of the protein folding mechanisms and to perform high-level quantum mechanical calculations for the development of the force field parameters.

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， NCRR赠款不直接向子项目或子项目工作人员提供资金。 准确模拟蛋白质的折叠过程是全面阐明蛋白质折叠机理的关键一步。我们最近成功的从头算全原子分子动力学模拟的折叠过程的绒毛蛋白头亚结构域（HP 35）的Ca-RMSD（均方根偏差）小于0.5，表明有可能实现高精度的蛋白质建模。我们要求继续支持，以进一步推进蛋白质折叠机制的高精度建模，并为力场参数的发展进行高水平的量子力学计算。