Campus Event Calendar
Event Entry
What and Who
Derivation of a melocular force field with data mining methods
Dr. Detlef Hofmann
Talk
AG 1, AG 2, AG 3, AG 4
MPI Audience
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Date, Time and Location
Thursday, 5 September 2002
14:00
-- Not specified --
36.1
306
Saarbrücken
Abstract
We present a molecular force-field that is used for prediction the
structures of crystals of small organic molecules. The force-field is
trained on data from the Camdridge Crystallographic Database (CSD). We
present the derivation of the force-field as well as validations. We
suggest that our approach can also be adapted to deriving force-fields for
studying the structure and interactions of biomolecules.
structures of crystals of small organic molecules. The force-field is
trained on data from the Camdridge Crystallographic Database (CSD). We
present the derivation of the force-field as well as validations. We
suggest that our approach can also be adapted to deriving force-fields for
studying the structure and interactions of biomolecules.
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