Tom Keyes


Professor Tom Keyes

Tom Keyes studies biomolecules and water using fundamental statistical mechanics and computer simulation, simultaneously developing algorithms for fast and efficient sampling of large systems. A passionate believer in “small science,” he keeps his research group small and informal and is involved in the details of his student’s research on a daily basis.

Degrees and Positions

  • B.S., Yale University, 1967
  • Ph.D., UCLA, 1971
  • Postdoctoral Fellow, MIT


  • Dreyfus Teacher-Scholar, 1978
  • Junior Faculty Fellow, Yale University, 1977
  • Alfred P. Sloan Fellow, 1976
  • Award for best PhD thesis, UCLA, 1971
  • Kodak Fellow, 1969


The Keyes Group recently published the statistical temperature molecular dynamics (STMD) algorithm, which rapidly samples the significant configurations in systems where conventional MD gets trapped in free-energy minima.

The Keyes Group pursues theoretical and computational biophysical chemistry. Collaborators include Professor Keyes’ postdoctoral advisor, Prof. Irwin Oppenheim (MIT).¬† Some current projects are:

  • Creating¬† replica exchange STMD for CHARMM and applying it to computationally challenging systems (application to checkpoint kinase with Alvaro Monteiro, University of South Florida).
  • Energy landscape theory of chaperonin-assisted protein folding.
  • Developing and applying the POLIR potential for aqueous spectroscopy and solvation (with Christian Burnham, University of Houston).
  • Describing proteins, viruses and other nanostructures with coarse-grained, multiscale equations of motion (with Peter Ortoleva, Center for Cell and Virus Theory, Indiana University).
  • Developing the idea that classical “electrostatic bonds” based on polarization energy can treat some ligand-protein formerly considered to require quantum mechanics.

Techniques & Resources

BU has superb computational resources, coordinated through the Center for Computational Science, of which Professor Keyes is a member. The Keyes Group is one of the most extensive users of supercomputer time.

What’s Next for Graduates of the Keyes Group?

Students trained in theoretical and computational chemistry can continue in many directions, especially anything involving mathematical modeling. Keyes Group graduates are currently pursuing careers in academia, finance, biotechnology, and defense; one is CEO of his own software company.  Recent graduates include:

  • Parminder Mankoo, Sloan-Kettering Cancer Center, NYC
  • Janamejaya Chowdhary, University of Chicago

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