Calculating antigen–antibody interaction energies is crucial for understanding antigen–antibody associations in immunology. To shed further light into this equation, we study a separation of human lysozyme–camelid vhh hl6 antibody (cAb-HuL6) complex. The c-terminal end-to-end stretching of the lysozyme–antibody complex structures have been studied using potential of mean force (PMF) calculations based on molecular dynamics (MD) and explicit water model. For the lysozyme–antibody complex, there are six important intermediates in the c-terminal extensions process. Inclusion of our simulations may help to understand the binding mechanics of lysozyme–cAb-HuL6 antibody complex.
