Data Management for Molecule Simulation : A Throughput-Oriented Approach
分子模拟的数据管理:一种面向吞吐量的方法
基本信息
- 批准号:10299289
- 负责人:
- 金额:$ 28.77万
- 依托单位:
- 依托单位国家:美国
- 项目类别:
- 财政年份:2021
- 资助国家:美国
- 起止时间:2021-09-22 至 2025-08-31
- 项目状态:未结题
- 来源:
- 关键词:ACE2AlgorithmsBiologicalBiological ModelsBiological ProcessBiomimetic MaterialsCollaborationsCommunitiesComputer SimulationComputer softwareDataData AnalysesData AnalyticsData Management ResourcesData SetDatabasesDevelopmentDistributed SystemsDockingGenetic DiseasesHumanIndividualKnowledge DiscoveryLettersLocationMedical ResearchMedicineMethodologyMethodsModelingModernizationMolecularMotionNamesOnline SystemsOutcomeOutputPathologyPerformancePharmaceutical PreparationsPlayProcessPublishingResearchResearch PersonnelResourcesRoleSARS-CoV-2 infectionSARS-CoV-2 spike proteinSamplingStreamStructural ModelsStructureStructure-Activity RelationshipSupercomputingSystemSystems AnalysisTechniquesTestingThermodynamicsTimeValidationWorkactive controlanalytical toolbasebig data managementcloud basedcomputerized data processingcomputing resourcescostdata managementdesigndistributed datafallsgenetic disorder diagnosisimprovedlarge datasetsmolecular dynamicsmolecular scalenanonovelparallel computerprogramsquery optimizationreceptorsimulationsimulation softwaresoftware systemstask analysistooltool developmentwide area network
项目摘要
Project Summary
We will design and develop a molecular simulation data management system, we call P2DMS, to analyze large dis-
tributed molecular dynamics (MD) simulation data. The salient features of the system include: (1) a push-based local
query engine design that handles data in a batch processing manner and processes many queries at the same time;
(2) optimized MD analytics tools using modern many-core hardware such as GPUs; and (3) efficient management and
access to distributed data over wide area networks, which is quite common for large scale MD simulations. This will
be done by building a data analysis layer on top of state-of-the-art distributed big data management systems. The out-
come of this project will not only improve the efficiency of MD data processing, but also enable new knowledge discov-
ery that is currently regarded difficult or infeasible. In particular, we will integrate the P2DMS program into existing MD
simulation packages, and validate the new design with important real-world biological and MD methodological prob-
lems. In particular, we will (1) model the structure-function relationships of how the spike protein of SARS-CoV-2 inter-
acts with the human angiotensin converting enzyme 2 (ACE2) receptor; and (2) enhance the performance of a recently
developed parameter optimization software for active control of MD simulations.
项目总结
项目成果
期刊论文数量(0)
专著数量(0)
科研奖励数量(0)
会议论文数量(0)
专利数量(0)
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{{ truncateString('Yicheng Tu', 18)}}的其他基金
Data Management for Molecule Simulation : A Throughput-Oriented Approach
分子模拟的数据管理:一种面向吞吐量的方法
- 批准号:
10799206 - 财政年份:2021
- 资助金额:
$ 28.77万 - 项目类别:
Data Management for Molecule Simulation : A Throughput-Oriented Approach
分子模拟的数据管理:一种面向吞吐量的方法
- 批准号:
10705678 - 财政年份:2021
- 资助金额:
$ 28.77万 - 项目类别:
Database-centric data analysis of molecular simulations
以数据库为中心的分子模拟数据分析
- 批准号:
8457122 - 财政年份:2010
- 资助金额:
$ 28.77万 - 项目类别:
Database-centric data analysis of molecular simulations
以数据库为中心的分子模拟数据分析
- 批准号:
8061700 - 财政年份:2010
- 资助金额:
$ 28.77万 - 项目类别:
Database-centric data analysis of molecular simulations
以数据库为中心的分子模拟数据分析
- 批准号:
7736070 - 财政年份:2010
- 资助金额:
$ 28.77万 - 项目类别:
Database-centric data analysis of molecular simulations
以数据库为中心的分子模拟数据分析
- 批准号:
8259152 - 财政年份:2010
- 资助金额:
$ 28.77万 - 项目类别:
Database-centric data analysis of molecular simulations
以数据库为中心的分子模拟数据分析
- 批准号:
8643254 - 财政年份:2010
- 资助金额:
$ 28.77万 - 项目类别:
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