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Figure 1 | Immunome Research

Figure 1

From: T-cell epitope prediction and immune complex simulation using molecular dynamics: state of the art and persisting challenges

Figure 1

A thermodynamic cycle for free energy calculation. AB, A′B and A, A′ are the bound and unbound states of two different, but similar molecules (shown here as peptides p1 and p2 complexed with MHC) binding with the same molecule B (shown as TCR). Here and are the binding free energies of A and A′ to B, while and are the free energy differences between the two molecules in their bound and unbound states, respectively. The vertical legs above are ‘alchemical’ paths which transform one molecule into another, while the horizontal legs are ‘chemical’ paths which describe the binding process of one molecule to another.

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Immunome Research

ISSN: 1745-7580