Petascale Multiscale Simulations of Biomolecular Systems

该奖项促进了使用IBM开发的名为Blue Waters的大型新计算资源的科学研究，并计划在伊利诺伊大学部署。它提供旅费，以支持主要研究人员、蓝水项目团队和供应商技术团队之间的技术协调。该项目实现了一种可操作的千万亿次多尺度方法，可以描述大尺度生物分子系统。该项目特别针对以下具有重要实验兴趣的模拟：蛋白质诱导的膜重塑，HIV病毒复制周期的关键步骤和内吞作用中网格蛋白包被的凹坑形成。千万亿次多尺度模拟与实验输入的耦合将有助于对模拟方法的定量预测能力进行基准测试，同时也为这些重要的生物分子相关系统中实验未解决的行为提供新的见解。这项研究的结果将导致与艾滋病毒感染和复制等疾病相关的生物医学研究取得进展，从而直接影响人类的健康和福祉。项目团队由来自理论/计算化学和生物物理学领域的研究人员领导，团队还包括研究生和本科生。它为学生提供了一个机会，让他们在建立美国在千万亿次生物分子多尺度模拟领域的领导者地位方面发挥作用。

This award facilitates scientific research using the large, new, computational resource named Blue Waters being developed by IBM and scheduled to be deployed at the University of Illinois. It provides travel funds to support technical coordination between the principal investigators, the Blue Waters project team and the vendor technical teamThe project implements an operational petascale multiscale methodology that can describe large length-scale biomolecular systems. The project specifically targets the following simulations of significant experimental interest: protein induced membrane remodeling, key steps of the HIV viral replication cycle and clathrin coated pit formation in endocytosis. A coupling of the petascale multiscale simulation with experimental input will serve to benchmark the quantitative predictive power of the simulation methodology while also providing new insight into experimentally unresolved behavior in these important biomolecular relevant systems.The results of this research will lead to advances in biomedical research related to disease such as HIV infection and replication, thereby directly affecting human health and welfare. The project team is led by researchers from the fields of theoretical/computational chemistry and biophysics and the team also includes graduate students and undergraduates. It offers an opportunity for students to play a role in establishing the U.S. as the leader in petascale biomolecular multiscale simulation.