分子動力学法
Molecular dynamics based methods are typically much more computationally expensive, and not necessarily more accurate, ways to predict p"K"a values than approaches based on the Poisson–Boltzmann equation. Limited conformational flexibility can also be realized within a continuum electrostatics approach, e.g., for considering multiple amino acid sidechain rotamers. In addition, current commonly used molecular force fields do not take electronic polarizability into account, which could be an important property in determining protonation energies.