Implicit Solvent Electrostatics in Biomolecular Simulation

摘要: We give an overview of how implicit solvent models are currently used in protein simulations. The emphasis is on numerical algorithms and approximations: since even folded proteins sample many distinct configurations, it considerable importance to be both accurate efficient estimating the energetic consequences this dynamical behavior. Particular attention paid calculations pH-dependent behavior, as a paradigm for analysis electrostatic interactions complex systems.