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.

该奖项促进了科学研究，使用由IBM开发的大型，新的计算资源，并计划在伊利诺伊大学部署。它提供了旅行资金，以支持主要研究人员，蓝色水域项目团队和供应商技术团队之间的技术协调，该项目实施了一种运营的Petascale多尺度方法，该方法可以描述大型长度尺度的生物分子系统。该项目专门针对以下显着实验兴趣的模拟：蛋白质诱导的膜重塑，HIV病毒复制周期的关键步骤以及内吞作用中的网格蛋白涂层坑形成。在这些重要的生物分子相关系统的实验未解决的结果中，佩塔斯卡尔多尺度模拟与实验输入的耦合将基于模拟方法的定量预测能力。项目团队由理论/计算化学和生物物理学领域的研究人员领导，该团队还包括研究生和本科生。它为学生提供了一个在建立美国为Petascale生物分子多尺度模拟的领导者中发挥作用的机会。