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Many important and fundamental questions in biology and biochemistry can be better understood through investigations performed at the protein-ligand or drugreceptor level. A variety of techniques have been used over the years, and it is an area of active research. In this paper we illustrate an approach that leverages a number of different computational chemistry approaches, and combines these with non-linear optimization algorithms and grid based high performance computing platforms. The result is a very flexible, high performance method of evaluating protein-ligand interaction algorithms. We illustrate the approach by evaluating a hybrid molecular modeling and quantum theoretical based algorithm.
Date of Conference: Dec. 2006