Computational Methods

In the Center's first 5 years of funding, Dr. Judith Klein-Seetharaman, as director of the Data Integration and Bioinformatics (DIB) Core, developed a method for integrating previously published data with novel PCHPI obtained data to predict the probability of interactions among HIV-host protein pairs and to identify novel interactions.  See DIB Core.

A collaboration with Professor Klaus Schulten adds a unique dimension to the PCHPI. Dr. Schulten directs the Theoretical and Computational Biophysics Group and the NIH Resource for Macromolecular Modeling and Bioinformatics. He is a world leader in developing and applying molecular modeling tools to integrate structural information with bioinformatics databases and molecular dynamics simulations and in generating high performance molecular visualizations of biomolecules in realistic environments of 100,000,000 atoms or more. In particular, his group has an interest in viral protein structures, developing the only full atomistic model of the assembled influenza virus capsid.

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