Continuum diffusion reaction rate calculations of wild-type and mutant mouse acetylcholinesterase: adaptive finite element analysis.

@article{Song2004ContinuumDR,
  title={Continuum diffusion reaction rate calculations of wild-type and mutant mouse acetylcholinesterase: adaptive finite element analysis.},
  author={Yuhua Song and Yongjie Zhang and Chandrajit L. Bajaj and Nathan A. Baker},
  journal={Biophysical journal},
  year={2004},
  volume={87 3},
  pages={1558-66}
}
As described previously, continuum models, such as the Smoluchowski equation, offer a scalable framework for studying diffusion in biomolecular systems. This work presents new developments in the efficient solution of the continuum diffusion equation. Specifically, we present methods for adaptively refining finite element solutions of the Smoluchowski equation based on a posteriori error estimates. We also describe new, molecular-surface-based models, for diffusional reaction boundary criteria… CONTINUE READING