Theoretical enzyme design using the Kepler scientific workflows on the Grid

被引：4

作者：

Wang, Jianwu ^{[1
]}

Korambath, Prakashan ^{[2
]}

Kim, Seonah ^{[3
]}

Johnson, Scott ^{[3
]}

Jin, Kejian ^{[2
]}

Crawl, Daniel ^{[1
]}

Altintas, Ilkay ^{[1
]}

Smallen, Shava ^{[1
]}

Labate, Bill ^{[2
]}

Houk, Kendall N. ^{[3
]}

机构：

[1] UCSD, San Diego Supercomp Ctr, 9500 Gilman Dr,MC 0505, La Jolla, CA 92093 USA

[2] Univ Calif Los Angeles, Inst Digital Res & Educ, Los Angeles, CA 90095 USA

[3] Univ Calif Los Angeles, Dept Chem & Biochem, Los Angeles, CA 90095 USA

来源：

ICCS 2010 - INTERNATIONAL CONFERENCE ON COMPUTATIONAL SCIENCE, PROCEEDINGS | 2010年 / 1卷 / 01期

关键词：

enzyme design; computational chemistry; scientific workflow; Grid computing; pipeline; parallelism; COMPUTATIONAL CHEMISTRY; CATALYSTS; SCIENCE;

D O I：

10.1016/j.procs.2010.04.131

中图分类号：

TP301 [理论、方法];

学科分类号：

081202 ;

摘要：

One of the greatest challenges in computational chemistry is the design of enzymes to catalyze non-natural chemical reactions. We focus on harnessing the distributed parallel computational power of the Grid to automate the inside-out process of enzyme design using scientific workflow systems. This paper presents a scientific workflow based approach to facilitate the inside-out enzyme design process in the Grid execution environment by providing features such as resource consolidation, task parallelism, provenance tracking, fault tolerance and workflow reuse, which results in an automated, pipelined, efficient, extensible, stable, and easy-to-use computational process for enzyme design. (C) 2010 Published by Elsevier Ltd.

引用

页码：1169 / 1178

页数：10

共 43 条

[21] Improving scheduling of scientific workflows using tabu search for computational grids [J].

Benedict, Shajulin ;

Vasudevan, V. .

Information Technology Journal, 2008, 7 (01) :91-97

[22] Detecting performance anomalies in scientific workflows using hierarchical temporal memory [J].

Rodriguez, Maria A. ;

Kotagiri, Ramamohanarao ;

Buyya, Rajkumar .

FUTURE GENERATION COMPUTER SYSTEMS-THE INTERNATIONAL JOURNAL OF ESCIENCE, 2018, 88 :624-635

[23] Sliding Window Calculations on Streaming Data using the Kepler Scientific Workflow System [J].

Koehler, Sven ;

Gulati, Supriya ;

Cao, Gongjing ;

Hart, Quinn ;

Ludaescher, Bertram .

PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON COMPUTATIONAL SCIENCE, ICCS 2012, 2012, 9 :1639-1646

[24] Cost-Driven Scheduling of Grid Workflows Using Partial Critical Paths [J].

Abrishami, Saeid ;

Naghibzadeh, Mahmoud ;

Epema, Dick H. J. .

IEEE TRANSACTIONS ON PARALLEL AND DISTRIBUTED SYSTEMS, 2012, 23 (08) :1400-1414

[25] Meeting Deadlines Constraint of Scientific Workflows in Multiple Cloud by Using Task Replication [J].

Poornima, B. ;

Mugunthan, S. R. .

PROCEEDINGS OF THE IEEE INTERNATIONAL CONFERENCE ON SOFT-COMPUTING AND NETWORKS SECURITY (ICSNS 2015), 2015,

[26] Task Runtime Prediction in Scientific Workflows Using an Online Incremental Learning Approach [J].

Hilman, Muhammad Hafizhuddin ;

Rodriguez, Maria A. ;

Buyya, Rajkumar .

2018 IEEE/ACM 11TH INTERNATIONAL CONFERENCE ON UTILITY AND CLOUD COMPUTING (UCC), 2018, :93-102

[27] MotifNetwork: Genome-wide domain analysis using grid-enabled workflows [J].

Tilson, Jeffrey L. ;

Blatecky, Alan ;

Rendon, Gloria ;

Ger, Mao-Feng ;

Jakobsson, Eric .

PROCEEDINGS OF THE 7TH IEEE INTERNATIONAL SYMPOSIUM ON BIOINFORMATICS AND BIOENGINEERING, VOLS I AND II, 2007, :872-+

[28] Mapping heavy communication grid-based workflows onto grid resources within an sla context using metaheuristics [J].

Quan, Dang Minh ;

Hsu, D. Frank .

INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS, 2008, 22 (03) :330-346

[29] Towards Failure Prediction in Scientific Workflows Using Stochastic Petri Nets and Dynamic Logic [J].

Lopes, Bruno ;

de Oliveira, Daniel .

QUALITY OF INFORMATION AND COMMUNICATIONS TECHNOLOGY, QUATIC 2020, 2020, 1266 :449-456

[30] A Case Study into Using Common Real-Time Workflow Monitoring Infrastructure for Scientific Workflows [J].

Vahi, Karan ;

Harvey, Ian ;

Samak, Taghrid ;

Gunter, Daniel ;

Evans, Kieran ;

Rogers, David ;

Taylor, Ian ;

Goode, Monte ;

Silva, Fabio ;

Al-Shakarchi, Eddie ;

Mehta, Gaurang ;

Deelman, Ewa ;

Jones, Andrew .

JOURNAL OF GRID COMPUTING, 2013, 11 (03) :381-406

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