Simulation techniques Poisson-Boltzmann methods

Two remaining problems relating to the treatment of solvation include the slowness of Poisson-Boltzmann calculations, when these are used to treat electrostatic effects, and the difficulty of keeping buried, explicit solvent in equilibrium with the external solvent when, e.g., there are changes in nearby solute groups in an alchemical simulation. Faster methods for solving the Poisson-Boltzmann equation by means of parallel finite element techniques are becoming available, however.22 24... [Pg.5]

Free Energy Calculations Methods and Applications Free Energy Perturbation Calculations Free Energy Simulations Hydrogen Bonding 1 Hydrogen Bonding 2 Molecular Dynamics DNA Molecular Dynamics Simulations of Nucleic Acids Molecular Dynamics Techniques and Applications to Proteins Nucleic Acid Force Fields Poisson-Boltzmann Type Equations Numerical Methods Protein Force Fields. [Pg.2229]