Chemistry Department, University College of London,
20 Gordon Street, London WC1H 0AJ, UK
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Centre for
Computational Science Chemistry Department, University College of London, 20 Gordon Street, London WC1H 0AJ, UK |
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Major-Histocompatability Complex (MHC)
The recognition of specific epitopes (short peptides) bound to MHC proteins by T-cell receptors (TCRs) is an important step in the adaptive immune response. Understanding these interactions may lead to new vaccines. The difference in the free energy of binding between two distinct epitopes can be relatively small yet lead to a qualitatively different response. Using a theoretically exact statistical mechanical technique, thermodynamic integration, we can compute the difference in binding free energy between two epitopes and a MHC-TCR system (see figure). This is especially challenging for a system of this size (100k atoms) and requires the use of High Performance Computing.
Wan,S., Coveney,P.V. & Flower,D.R. 2004 J. Comp. Chem. 25 1803-1813 Wan,S., Coveney,P.V. & Flower,D.R. 2005 submitted |
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Centre for Computational Science, Chemistry Department,
University College of London, 20 Gordon Street, London WC1H
0AJ, UK
Copyright 2005-2009 UCL. Maintained by stefan.zasada at ucl.ac.uk
