Grid-enabled collaborative research environment for computational chemistry studies

Abstract

In order to promote collaborative research between distributed researchers on Computational Chemistry, we developed Chemical Collaboration Environment (CCE) based on China Grid Support Platform (CGSP) to provide tools for the Computational Chemistry communities, such as instant messaging for Chemistry, molecule visualization tool, and chemical script editor. The high-level architecture of CCE system was introduced. Jabber/XMPP protocol was extended to initially solve the problem that how to encapsulate and parse 2-D and 3-D Chemical structures as well as transfer them through the Internet. Finally, CCE system was demonstrated through an application on Anti-AIDS Drug Design Process, where the steps of submitting grid jobs from CCE to CGSP were expatiated. The results show that CCE system is an effective tool to support collaborative research on Computational Chemistry, and it facilitates grid job submission process.