Campus Event Calendar
Event Entry
What and Who
Improving solvation calculations using nonlocal electrostatics
Andreas Hildebrandt
Zentrum für Bioinformatik
Talk
AG 1, AG 2, AG 3, AG 4, AG 5
MPI Audience
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Date, Time and Location
Monday, 5 July 2004
10:00
-- Not specified --
46.1 - MPII
023
Saarbrücken
Abstract
Accurate modeling of the dielectric properties of water is crucial to many
applications in bioinformatics and related fields. It is for example an
important
precursor to the computer aided design of drugs.
In the literature, nonlocal extensions of classical macroscopic
electrostatics have
been proposed to capture the effects of water on the electric potential.
We have
derived a novel formulation of "nonlocal electrostatics" that for the
first time allows
for numerical solutions for the typically nontrivial geometries of
biomolecules.
Preliminary results for spherically symmetric systems and a comparison to
experimental results are highly promising.
In the second part of the talk, I will present my recent work in
differential
proteomics.
applications in bioinformatics and related fields. It is for example an
important
precursor to the computer aided design of drugs.
In the literature, nonlocal extensions of classical macroscopic
electrostatics have
been proposed to capture the effects of water on the electric potential.
We have
derived a novel formulation of "nonlocal electrostatics" that for the
first time allows
for numerical solutions for the typically nontrivial geometries of
biomolecules.
Preliminary results for spherically symmetric systems and a comparison to
experimental results are highly promising.
In the second part of the talk, I will present my recent work in
differential
proteomics.
Contact
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Ruth Schneppen-Christmann, 07/01/2004 11:45
Ruth Schneppen-Christmann, 07/01/2004 10:18 -- Created document.
Ruth Schneppen-Christmann, 07/01/2004 10:18 -- Created document.