The impact of hardware improvement for molecular modeling in a grid environment

Abstract

Background: Molecular modeling has become an important tool in the process of computational drug discovery. One of the main challenges in the routine application of molecular modeling technique is the excessive computing capability. Recent advances in hardware capability and improvement in software have led to an increasing interest in meeting the demand of massive computing power for molecular modeling. Grid computing can deliver computational as well as large, sustained data-rich and knowledge-intensive resources across distributed heterogeneous sites, which is attracting increasing attention in solving computing intensive problems. Objective: This paper describes the application of grid computing in computational drug discovery. In particular, the impact of hardware improvement for molecular modeling and challenges presented by the grid computing infrastructure domain are discussed. Conclusion: Hardware improvement in grid computing setting can accelerate computational drug discovery at the molecular modeling stage. However, despite the promising results obtained in different projects, there are still some potential problems in the large-scale application of current grid computing techniques to be addressed.

Keywords::

• grid computing
• hardware improvement
• molecular modeling

Acknowledgement

The authors thank the anonymous reviewers for the comments and suggestions.