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How can protein structure prediction and systems-level models be used to predict cellular behavior and identify druggable targets? The CE lab develops computational methods to predict protein tertiary and quaternary structure and assign enzyme functions from sequence. Researchers build tools for functional genomics, metabolic pathway assignment, and drug discovery by predicting small-molecule ligands and druggable protein targets. Methods include large-scale simulation, bioinformatics pipelines, and equilibrium/dynamic modeling of membranes and assemblies. Projects extend to cancer metabolomics and simulation of virtual cells using computational systems-biology approaches.
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