Theoretical insights into the kinetics of macromolecular folding
California Institute of Technology
Using statistical mechanical models and all-atom molecular dynamics simulations, we have elucidated the underlying mechanisms of macromolecular folding and dynamics. The attainment of ensemble-convergence in the simulations has been a key factor in identifying the main folding pathways and their statistical significance. Among the mechanisms described are the entropy-enthalpy tradeoff, as well as the important role of the solvent.