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:10705678
- 负责人:
- 金额:$ 28.5万
- 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 ResearchMedicineMethodologyMethodsModelingModernizationMolecularMolecular AnalysisMotionNamesOnline SystemsOutcomeOutputPathologyPerformancePlayProcessProteinsPublishingResearchResearch PersonnelResourcesRoleRunningSARS-CoV-2 infectionSARS-CoV-2 spike proteinSamplingStreamStructureStructure-Activity RelationshipSupercomputingSystemSystems AnalysisTechniquesTestingThermodynamicsTimeValidationWorkactive controlanalytical toolbig data managementcloud basedcomputerized data processingcomputing resourcescostdata managementdesigndistributed datadrug-like compoundfallsgenetic disorder diagnosisglycosylationimprovedlarge datasetsmolecular dynamicsmolecular scalenanonovelparallel computerprogramsreceptorsimulationsimulation 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)
数据更新时间:{{ journalArticles.updateTime }}
{{
item.title }}
{{ item.translation_title }}
- DOI:
{{ item.doi }} - 发表时间:
{{ item.publish_year }} - 期刊:
- 影响因子:{{ item.factor }}
- 作者:
{{ item.authors }} - 通讯作者:
{{ item.author }}
数据更新时间:{{ journalArticles.updateTime }}
{{ item.title }}
- 作者:
{{ item.author }}
数据更新时间:{{ monograph.updateTime }}
{{ item.title }}
- 作者:
{{ item.author }}
数据更新时间:{{ sciAawards.updateTime }}
{{ item.title }}
- 作者:
{{ item.author }}
数据更新时间:{{ conferencePapers.updateTime }}
{{ item.title }}
- 作者:
{{ item.author }}
数据更新时间:{{ patent.updateTime }}
Yicheng Tu其他文献
Yicheng Tu的其他文献
{{
item.title }}
{{ item.translation_title }}
- DOI:
{{ item.doi }} - 发表时间:
{{ item.publish_year }} - 期刊:
- 影响因子:{{ item.factor }}
- 作者:
{{ item.authors }} - 通讯作者:
{{ item.author }}
{{ 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:
$ 28.5万 - 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:
10299289 - 财政年份:2021
- 资助金额:
$ 28.5万 - 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:
$ 28.5万 - 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:
$ 28.5万 - 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:
$ 28.5万 - 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:
$ 28.5万 - 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:
$ 28.5万 - 项目类别:
相似海外基金
CAREER: Transferring biological networks emergent principles to drone swarm collaborative algorithms
职业:将生物网络新兴原理转移到无人机群协作算法
- 批准号:
2339373 - 财政年份:2024
- 资助金额:
$ 28.5万 - 项目类别:
Continuing Grant
Point-of-care optical spectroscopy platform and novel ratio-metric algorithms for rapid and systematic functional characterization of biological models in vivo
即时光学光谱平台和新颖的比率度量算法,可快速、系统地表征体内生物模型的功能
- 批准号:
10655174 - 财政年份:2023
- 资助金额:
$ 28.5万 - 项目类别:
Statistical Inference from Multiscale Biological Data: theory, algorithms, applications
多尺度生物数据的统计推断:理论、算法、应用
- 批准号:
EP/Y037375/1 - 财政年份:2023
- 资助金额:
$ 28.5万 - 项目类别:
Research Grant
Analysis of words: algorithms for biological sequences, music and texts
单词分析:生物序列、音乐和文本的算法
- 批准号:
RGPIN-2016-03661 - 财政年份:2021
- 资助金额:
$ 28.5万 - 项目类别:
Discovery Grants Program - Individual
Analysis of words: algorithms for biological sequences, music and texts
单词分析:生物序列、音乐和文本的算法
- 批准号:
RGPIN-2016-03661 - 财政年份:2019
- 资助金额:
$ 28.5万 - 项目类别:
Discovery Grants Program - Individual
Building flexible biological particle detection algorithms for emerging real-time instrumentation
为新兴实时仪器构建灵活的生物颗粒检测算法
- 批准号:
2278799 - 财政年份:2019
- 资助金额:
$ 28.5万 - 项目类别:
Studentship
CAREER: Microscopy Image Analysis to Aid Biological Discovery: Optics, Algorithms, and Community
职业:显微镜图像分析有助于生物发现:光学、算法和社区
- 批准号:
2019967 - 财政年份:2019
- 资助金额:
$ 28.5万 - 项目类别:
Standard Grant
Analysis of words: algorithms for biological sequences, music and texts
单词分析:生物序列、音乐和文本的算法
- 批准号:
RGPIN-2016-03661 - 财政年份:2018
- 资助金额:
$ 28.5万 - 项目类别:
Discovery Grants Program - Individual
Analysis of words: algorithms for biological sequences, music and texts
单词分析:生物序列、音乐和文本的算法
- 批准号:
RGPIN-2016-03661 - 财政年份:2017
- 资助金额:
$ 28.5万 - 项目类别:
Discovery Grants Program - Individual
Analysis of words: algorithms for biological sequences, music and texts
单词分析:生物序列、音乐和文本的算法
- 批准号:
RGPIN-2016-03661 - 财政年份:2016
- 资助金额:
$ 28.5万 - 项目类别:
Discovery Grants Program - Individual