Molecular interactions are the basis of all biological processes. The fundamental understanding of the function of a biomolecule requires not only the energetics and dynamics of its interactions with other molecules, but also the impact of these interactions on biological networks. Biophysics techniques such as Molecular Dynamics (MD) simulation and molecular docking play a critical role in studying the physical basis of the molecular interaction. However, it is a great challenge to extend computationally intensive biophysical techniques to a genome scale. In principle, although feasible conformational and functional states of the molecular interaction are enormous, their allowable solutions are much limited under evolutionary, spatial, and other constraints. The availability of diverse omics data provides us with great opportunities to study the evolutionary, structural, functional connections of molecular interactions. Such connections will significantly reduce the search space of macromolecule conformational and functional states. In this talk, I will present our recent work in developing omics data integration and analysis algorithms for the inference of biological relations, and integrating data science with biophysics and systems biology to study the functional roles of proteome-wide protein-ligand interactions.<br/>

Studying protein-ligand interactions by integrating data science with mechanism-based modeling

254th National Meeting (2017)

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