pKa predictions with a coupled finite difference Poisson-Boltzmann and Debye-Hückel method.

Abstract excerpt

Modeling charge interactions is important for understanding many aspects of biological structure and function, and continuum methods such as Finite Difference Poisson-Boltzmann (FDPB) are commonly employed. Calculations of pH-dependence have identified separate populations; surface groups that can be modeled with a simple Debye-Hückel (DH) model, and buried groups, with stronger resultant interactions that are...

Topics

Share this publication in a Topic to start or enrich a Post.

• Share to Hydrophobic and Hydrophilic Interactions
• Share to Micrococcal Nuclease
• Share to Models, Chemical