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Viral Infection Prediction and Clay-Polymer Systems

Project VIPACS
Research Area Biomedical and Materials Science
Principal Investigator(s) Professor Peter V. Coveney
Institution(s)
  • Centre for Computational Science, University College London, UK

Abstract

Three research projects are proposed. The first is to support an EU FP6 funded e-Health project called ViroLab that requires access to DEISA resources as none are otherwise available to meet our objectives within Europe. This project aims to demonstrate the feasibility of HIV/AIDS related patient-specific drug treatment based on the determination of patient-specific protease and reverse transcriptase drug binding affinities, which must also be computed in a matter of days to impact clinical decision-making. As such, it is prototypical of work that will emerge within the major EU FP7 Virtual Physiological Human initiative. The application will exploit highly scalable molecular dynamics codes and associated workflows; these can be managed by the Application Hosting Environment that seamlessly links distributed HPC resources, both within DEISA and to other machines in the UK. The second two projects are materials science related and both are funded UK national priorities; one intends to extend our studies of clay-polymer nanomaterials in order to better understand their materials properties; the other is concerned with lattice-Boltzmann simulations aimed at unravelling the role of defects in the large scale rheological properties of amphiphilic fluids.

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