Application Framework for Computational Chemistry AFCC Applied to New Drug Discovery

This paper describes the performance of a compute cluster applied to solve three dimensional 3D molecular modelling problems. The primary goal of this work is to identify new potential drugs. The paper examines the following issues: computational chemistry, computational efficiency, task scheduling, and the analysis of system performance. The philosophy of design for an application framework for computational chemistry AFCC is described. Various experiments have been carried out to optimise the performance of a cluster computer, the results analysed and the statistics produced are discussed in the paper.