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)

Honors and Awards

  • 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

Research in Molecular Biophysics

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

    Amyloid-β (Aβ) protein biogenesis

  • Kinetic and thermodynamic properties defining protein aggregation are elucidated through pioneering computational studies of the earliest stages of amyloid protein aggregation including amyloid protein biogenesis.
  • Novel computational algorithms for enhanced sampling of conformational ensembles in complex biomolecular systems are developed for global optimization and enhanced conformational sampling in complex molecular systems.
  • The role of membrane heterogeneity in protein structure and function is explored to elucidate its role in membrane protein function and protein aggregation. 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.

Textbook for Undergraduate Mathematical Methods

Mathematical Methods for Molecular Science

Version 2.0 (June 2020)

It is widely acknowledged that the traditional calculus sequence required of most molecular science majors, consisting of a year of differential and integral calculus and possibly a semester of multivariate calculus, does not provide the mathematical background needed for success in the quantum mechanics and statistical thermodynamics courses that follow.

The textbook Mathematical Methods for Molecular Science is designed to support a one semester course that builds on the introductory calculus sequence and covers critical topics in multivariate calculus, ordinary and partial differential equations, and linear algebra. Published through a Creative Commons license, the full textbook is available for download.

Research Opportunities in the Straub Group

Members of the Straub Group 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.

Former Straub Group Members

The Straub Group has a distinguished history of mentoring exceptionally talented graduate students and postdoctoral fellows who now occupy faculty or senior scientist positions at leading Colleges, Universities, Medical Schools, and National Laboratories.

SCI 501A
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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