A web service-based molecular modeling system using a distributed processing system

Abstract

Molecular Modeling is based on analysis of three dimensional structures of molecules. It can be used in developing new materials, new drugs, and environmental catalyzers. We propose a molecular modeling system based on web services. It visualizes three dimensional models of molecules and allows scientists observe and manipulate the molecular models directly through the web. Scientists can examine, magnify, translate, rotate, combine and split the three dimensional molecular models. The real-time simulations are executed in order to validate the operations. We developed a distributed processing system for the real-time simulation. The proposed communication scheme reduces data traffics in the distributed processing system. The new job scheduling algorithm enhances the performance of the system. Therefore, the real-time simulation for molecular modeling can be exercised through the web. For the experiments, HIV-1 (Human Immunodeficiency Virus) was selected as a receptor and fifteen candidate materials were used as ligands. An experiment of measuring performance of the system showed that the proposed system was good enough to be used in molecular modeling on the web. © Springer-Verlag Berlin Heidelberg 2005.