Computational Modelling Group

Seminar  10th August 2012 2 p.m.  29/1101

Molecular simulation approaches to immunological recognition and regulation

Dr Peter Bond
Department of Chemistry, University of Cambridge

AMBER, Bioinformatics, Biomathematics, Biomechanics, Biomedical, Biometrics, Biomolecular Organisation, Complex Systems, Computer Science, Ecology, Education, Environmental hazards, Epidemiology, Evolution, FFT, Formal methods, Fortran, Gnuplot, GPU, HECToR, HPC, Molecular Dynamics, Molecular Mechanics, Multi-physics, Multi-scale, Nanoscale Assemblies, NextGen Sequencing, NWCHEM, Software Engineering, Tissue Engineering, Visualisation, Xmgrace
Chris-Kriton Skylaris

Dr Peter Bond


Many aspects of signalling in the immune system proceed via the formation of, and conformational changes within, macromolecular complexes. The mis-function of such processes can lead to a variety of diseases, thus making them important targets for pharmaceutical intervention. Molecular dynamics simulation approaches provide a theoretical means to study the biomolecules associated with such processes on time and length scales inaccessible by other methods, and can yield quantitative insights into the dynamics and thermodynamics of their mechanisms of action. Here, I will demonstrate this by describing the employment of large-scale molecular simulations to understand: (i) the conformational plasticity of an enzyme receptor complex that serves as a molecular switch in T-cell receptor signalling pathways, and (ii) the dynamics and thermodynamics of immunological recognition of lipids that serve as indicators of infection and disease.