Research Expertise and Interest

Computational chemistry, biophysics, bioengineering, biomolecules, materials, catalysis, computational science

Research Description

Computation and theory in the areas of chemistry, materials, and biophysics

The simultaneous revolutions in energy, molecular biology, nanotechnology and advanced scientific computing, is giving rise to new interdisciplinary research opportunities in theoretical and computational chemistry. The research interests of the Teresa Head-Gordon lab embraces this large scope of science drivers through the development of general computational models and methodologies applied to molecular liquids, macromolecular assemblies, protein biophysics, and homogeneous, heterogeneous catalysis and biocatalysis. She has a continued and abiding interest in the development and application of complex chemistry models, accelerated sampling methods, coarse graining and multiscale techniques, analytical and semi-analytical solutions to the Poisson-Boltzmann Equation, and advanced self-consistent field (SCF) solvers and SCF-less methods for many-body physics. The methods and models developed in her lab are widely disseminated through many community and commercial software codes that scale on high performance computing platforms.

Prof. Head-Gordon received her BS in Chemistry from Case Western Reserve University in 1983 and her Ph.D. in Theoretical Chemistry from Carnegie Mellon University in 1989. She was a postdoctoral member of technical staff at AT&T Bell Laboratories from 1990-1992. She currently is Chancellor’s Professor in the Departments of Chemistry, Bioengineering, and Chemical and Biomolecular Engineering at the University of California, Berkeley. She has been a recipient of an IBM SUR award in 2001 and was a Schlumberger Fellow at Cambridge University, UK (2005-2006) and is a Fellow of the American Chemical Society, American Institute for Medical and Biological Engineering, and RESOLV German Center of Excellence. She serves as co-Director of CalSolv and the national Molecular Sciences and Software Institute. She serves/served as Editorial Advisory Board Member for the Journal of Chemical Physics (2017-2020); Journal of Computational Chemistry (2003-), Journal of Physical Chemistry (2009-2011); Molecular Physics (2018-); Theoretical Chemistry Accounts (2010-2013); and SIAM book series on Computational Science and Engineering (2004-2008), as well as an editor for Biophysical Journal (2003-2006). She currently lives in Oakland with her husband Martin and is the proud mother of daughters Genevieve and Nadine, who live on the east coast.

In the News

Four Berkeley engineers receive awards for COVID-19 research

The newly formed research consortium Digital Transformation Institute has made awards to 26 research projects led by top scientists and engineers to mitigate the COVID-19 pandemic. Four of the recipients have faculty appointments at UC Berkeley’s College of Engineering.

Featured in the Media

Please note: The views and opinions expressed in these articles are those of the authors and do not necessarily reflect the official policy or positions of UC Berkeley.
May 23, 2022
Kat Dodge, Media Relations Manager

Head-Gordon Lab part of the $66M NIH funded consortium for lead development on anti-viral drugs for pandemic-level viruses.

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