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The Straub Group investigates fundamental aspects of molecular dynamics and thermodynamics underlying the structure and function of complex material and biomolecular systems, including the kinetic and thermodynamic properties governing protein aggregation, computational algorithms for enhanced sampling of conformational ensembles, and computational approaches for the exploration of reaction dynamics.  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.


Courses taught at the undergraduate and graduate level include general chemistry, physical chemistry, mathematical methods, quantum mechanics, statistical mechanics, and molecular kinetics and dynamics.  Professor Straub’s book Mathematical Methods for Molecular Science covers critical topics in multivariate calculus, ordinary differential equations, partial differential equations, harmonic analysis, linear algebra, and group theory.


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