Computational Tools for Chemical Biology

Computational questions in this area address predicting protein structure and folding, visualization of biomolecules and systems, prediction and analysis of interactions of biological molecules with drugs, small molecules and other biological macromolecules, predicting enzyme function from structure, and predicting protein network interactions. Huge improvements in computing hardware technology have enabled rapid advances in computational biology.

  • Molecular modeling computer simulations of biological systems
  • Designed chemical tools with computational chemistry
  • Computational design of protein function
  • Computational enzymology
  • Computational chemistry tools in glycobiology
  • Molecular modeling of nucleic acids
  • Protein structure prediction
  • Computational modeling of molecular recognition processes
  • Membrane transport from computational methodologies
  • Protein folding theory
  • Design of inhibitors, intercalators, agonists, and antagonists
  • Chemical and spectroscopic probes
  • Bioinformatics

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