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

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