Theoretical enzyme design using the Kepler scientific workflows on the Grid

Abstract

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.