Finite element solution of the steady-state Smoluchowski equation for rate constant calculations.

@article{Song2004FiniteES,
  title={Finite element solution of the steady-state Smoluchowski equation for rate constant calculations.},
  author={Yuhua Song and Yongjie Zhang and Tongye Shen and Chandrajit L. Bajaj and J. Andrew McCammon and Nathan A. Baker},
  journal={Biophysical journal},
  year={2004},
  volume={86 4},
  pages={
          2017-29
        }
}
This article describes the development and implementation of algorithms to study diffusion in biomolecular systems using continuum mechanics equations. Specifically, finite element methods have been developed to solve the steady-state Smoluchowski equation to calculate ligand binding rate constants for large biomolecules. The resulting software has been validated and applied to mouse acetylcholinesterase. Rates for inhibitor binding to mAChE were calculated at various ionic strengths with… CONTINUE READING
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