We develop and apply theoretical and computational methods to biological problems at the molecular level. Our work encompasses a broad range of topics relevant to structural biology, from quantum chemical calculations of small molecules to large-scale simulations of macromolecules and their complexes. Specific topics include the physicochemical modeling of proteins and nucleic acids, mechanism-based design of drugs and image probes, the structure, dynamics, and kinetics of proteins, enzyme mechanisms, molecular recognition, protein-ligand association, and multiprotein complexation. We are also interested in the application of mathematical and statistical methods to data analysis and image reconstruction problems and the integration of molecular and machine learning approaches.
We collaborate with NIAID and NIH investigators to elucidate the molecular basis of disease with the aim of translation. Major projects include the development of anti-tuberculosis drugs and other antimicrobial agents, e.g., against drug-resistant bacteria.
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Structural Biology Team
Analysis of noisy kinetics data in terms of lifetime distributions and discrete exponentials.