Research in Scientific Computation - SERC

Using plasticity maps to correlate protein function
• Structure and dynamics is conserved in evolution to maintain
protein function
• Each protein has its modes of motion characteristic to its
function
• The details of the internal motion can be captured in
plasticity maps to correlate function
• Multi­scale models needed to capture the characteristic
dynamics of a protein
• Proposed simulation methods: classical dynamics, normal
mode analysis, constrained dynamics
• Plasticity­function correlations to be integrated in metaprediction
framework to annotate proteins