A interactive molecular modeling system based on web service

Abstract

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 "interactively" 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. Thus, the scientists can interactively exercise molecular modeling procedures 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.