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Computational Biochemistry

A Virginia Tech biochemistry graduate students sits in front of a computer with protein simulations displayed.

Computational biochemistry employs computer algorithms to investigate challenging biological systems for which performing bench experiments may be impractical or impossible. Computational biochemistry leverages high-performance computing, coding, and analysis of large datasets to solve emerging problems in biochemistry.

Areas of interest

  • Molecular dynamics of biomolecules
  • Macromolecular structure prediction
  • Computer-aided drug design
  • Bioinformatics


  • Bio Item
    Anne Brown , bio

    Associate Professor in Research & Informatics Professor of Practice Data Science Faculty Fellow Research Areas: Protein Structure-Function Relationships, Molecular Modelling, Computer-Aided Drug Discovery, Biochemistry Education

  • Bio Item
    Justin Lemkul , bio

    Associate Professor and Graduate Program Director: Computational modeling of amyloidogenic proteins and G-quadruplexes, computer-aided drug design