20th GAMM-Seminar Leipzig on
Numerical Methods for Non-Local Operators

Max-Planck-Institute for Mathematics in the Sciences
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  20th GAMM-Seminar
January, 22th-24th, 2004
  Winterschool on hierarchical matrices  
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  Abstract Andreas Hildebrandt, Fri, 16.30-17.00 Previous Contents Next  
  Nonlocal Electrostatics of Biomolecules
Andreas Hildebrandt (University Saarland)

Electrostatic effects play an important role in the energetics of biomolecules. Many of those effects are dominated by the shielding effect of the water that is always present in biochemical reactions. Therefore, a highly accurate computation of electrostatic potentials of biomolecules in water is an important precursor for many applications in bioinformatics, like the computer aided development of inhibitors for viral enzymes.

In the literature, nonlocal extensions of classical macroscopic electrostatics have been proposed to capture the effects of the water on the electric potential. We propose a reformulation of the resulting equations, which we can be addressed numerically using a boundary element method.

Preliminary results for spherically symmetric systems and a comparison to experimental results are

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