John E. Straub

John Straub explores protein dynamics and thermodynamics using theoretical and computational methods, with a particular focus on elucidating pathways for conformational change associated with protein energy transfer, signaling, folding, and aggregation.

Degrees and Positions

  • NIH Postdoctoral Fellow, Harvard University, 1987-1990 (with Martin Karplus)
  • PhD, Columbia University, 1987 (with Bruce Berne)
  • MPhil, Columbia University, 1986
  • MA, Columbia University, 1984
  • BS, University of Maryland, 1982 (with Millard Alexander)


  • Alfred P. Sloan Research Fellow, 1995-1997
  • Metcalf Award for Excellence in Teaching, Boston University, 2005
  • Fellow, Institute for Advanced Studies, Hebrew University, Jerusalem, Israel, 1998
  • Visiting Professor, Montana State University, Bozeman, Montana, 2006
  • JSPS Invitation Fellow, Nagoya University, Nagoya, Japan, 2013
  • United Methodist Church Scholar/Teacher of the Year, Boston University, 2016


The Straub Group investigates fundamental aspects of protein dynamics and thermodynamics underlying the formation of protein structure, through folding and aggregation, and enabling protein function, through pathways of energy flow and signaling.  Student and postdoctoral research scientists in the Straub Group work to develop and employ state-of-the-art computational methods while working in collaboration with leading experimental research groups.

    John Straub Research diagram

    Probing the principles of amyloid disease

  • Kinetic and thermodynamic properties defining protein aggregation are elucidated through pioneering computational studies of the earliest stages of amyloid protein aggregation, including the formation of small oligomers (dimers through hexamers) from monomeric protein, and the production of monomeric protein from amyloid precursor proteins.
  • Novel computational algorithms for enhanced sampling of conformational ensembles in complex biomolecular systems include effective approaches for global optimization and enhanced conformational sampling, in complex molecular systems, and novel coarse-grained models of proteins, for use in protein structure prediction.
  • Novel computational approaches for the exploration of reaction dynamics allow for direct simulation of both ultrafast (quantum) and long-time (classical) dynamical events that translate how protein structure supports dynamical energy flow associated with protein function.
  • Pathways and mechanism for energy and signal flow in proteins are explored using classical and quantum dynamical simulations.  This includes fundamental aspects of energy transfer associated with ligand binding and redox events in a variety of heme protein systems, with the ultimate goal of relating protein dynamics to function. Professor Straub’s book, “Proteins: Energy, Heat and Signal Flow,” co-edited with David Leitner, captures the state-of-the-art in theoretical studies of protein dynamics and signaling.


The Straub Group’s doctoral students benefit from a rich environment for interdisciplinary computational science research at BU that is complemented by participation in active collaborations with leading experimental biophysical research laboratories.

What’s Next for Graduates of the Straub Group?

The Straub Group has a distinguished history of mentoring exceptionally talented graduate students who now occupy faculty positions at leading research institutions.

SCI 503
Phone: 617.353.2500
Fax: 617.353.6466
Office Hours: by Appointment
Explore Professor Straub’s relation to Gay-Lussac in his chemical genealogy.
Straub Group Home Page
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