John Straub

Professor (Chemistry, MSE)

Office 590 Commonwealth Ave, SCI 503
Email straub@bu.edu
Phone 617-353-2500
Website Straub Group Home Page

Research Areas

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.
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.

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

Additional Affiliations

Materials Science and Engineering

Department or Division: Materials Science & Engineering

Affiliation: Primary & Affiliated Faculty

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