Petascale Multiscale Simulations of Biomolecular Systems

生物分子系统的千万亿次多尺度模拟

基本信息

批准号：
1036184
负责人：
Gregory Voth
金额：
$ 1.6万
依托单位：
University of Chicago
依托单位国家：
美国
项目类别：
Standard Grant
财政年份：
2011
资助国家：
美国
起止时间：
2011-02-01 至 2014-07-31
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=1036184&HistoricalAwards=false
关键词：
Petascale Multiscale Simulations Biomolecular Systems

项目摘要

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.

该奖项促进了使用 IBM 开发的名为 Blue Waters 的大型新型计算资源进行科学研究，并计划在伊利诺伊大学部署。它提供旅行资金来支持主要研究人员、Blue Waters 项目团队和供应商技术团队之间的技术协调。该项目实施了一种可操作的千万亿级多尺度方法，可以描述大型生物分子系统。该项目特别针对以下具有重大实验意义的模拟：蛋白质诱导的膜重塑、HIV 病毒复制周期的关键步骤以及胞吞作用中网格蛋白包被的小坑的形成。千万级多尺度模拟与实验输入的结合将有助于衡量模拟方法的定量预测能力，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。这项研究的结果将推动生物医学研究的进步与艾滋病毒感染和复制等疾病有关，从而直接影响人类健康和福祉。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，团队中还包括研究生和本科生。它为学生提供了一个在美国成为千万级生物分子多尺度模拟领域领导者的过程中发挥作用的机会。