Dynamics of Hepatitis B Capsid Assembly

In this talk, we shall present high-resolution synchrotron time-resolved X-ray scattering data the follow the assembly process of Hepatitis B capsid. Using Monte Carlo simulations and the umbrella sampling algorithm, we obtained the prior distribution of intermediates based on the inherent degeneracy of the different structures. Using clustering algorithm, we selected representative intermediates and computed their expected solution X-ray scattering curve, using our home developed state-of-the-art X-ray solution scattering analysis software, D+. We then applied maximum entropy optimization algorithm and determined the concentration and structures of the dominant intermediates during the assembly process, as a function of time and at near equilibrium under different solution conditions. The ratio between the actual and the prior distribution provided insight into the association energies involved in the assembly process.