Computation and Data Science

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ABSTRACT The Computation and Data Science Core provides a variety of computational capabilities that will support and enhance discovery and illumination of HIV biology. We have created a flexible and robust protein engineering platform that couples both design and screening approaches).1-10 These capabilities support de novo protein design and optimization of ligand binding, assembly, stability, and solubility properties. Complementary resources enable high-throughput screening using phage and yeast display.11 Computational modeling is further bolstered by atomistic and coarse-grained molecular dynamics simulations that leverage experimental datasets12,13 and multiscale parameterization strategies14-23 to model different interactions in the HIV life cycle and generate testable hypotheses. Conceptual depth is added by a range of evolutionary genomics resources, including phylogenetic and discovery pipelines that draw on primate diversity to inform human biology and provide access to primate gene sequences and cDNA clones to extend our biochemical and structural studies.24-27 Finally, we have established unique capabilities in molecular animation, scientific communication, and public outreach that feature the creation and dissemination of sophisticated, dynamic 3D visualizations of biological processes.