black and white headshot of Teresa Head-Gordon

Research Bio

Teresa Head-Gordon is a theoretical and computational chemist and biophysicist whose research develops and applies molecular modeling techniques to understand water structure, protein dynamics, and biomolecular interactions. Her work combines theory, simulation, and data-driven methods to explore the physical chemistry underlying biological processes. She is best known for advances in modeling water and solvation phenomena, as well as multiscale simulations that bridge quantum mechanics and molecular dynamics.
She is Professor in the Department of Bioengineering, Chemistry, and Chemical & Biomolecular Engineering at UC Berkeley, and a faculty scientist at Lawrence Berkeley National Laboratory.

Research Expertise and Interest

theoretical chemistry, Computational chemistry, machine learning, chemical physics, biophysics, biomolecules, materials, catalysis, computational science

In the News

Four Berkeley engineers receive awards for COVID-19 research

The newly formed research consortium C3.ai 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.

Teresa Head-Gordon named ACS Fellow

Head-Gordon has been recognized for her development of advanced theoretical and computational models and methodologies applied to chemical physics and biophysics of water and solvation, macromolecules and assemblies, complex interfaces, and catalysis.

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.

March 1, 2017

Professor Head-Gordon is being inducted "For outstanding contributions to the development of fundamental computational methodologies applied to macromolecular assemblies, disease aggregation, molecular liquids, and biomaterials", according to AIMBE.

Teaching

Courses taught during the three most recent terms
2026 Spring
  • Undergraduate Design Research  [BIOENG 196]  

  • Supervised Independent Study  [BIOENG 199]  

  • Individual Study or Research  [BIOENG 299]  

  • Supervised Independent Study and Research  [BIOENG 99]  

  • Machine Learning, Statistical Models, and Optimization for Molecular Problems  [BIOENG C142]  

  • Machine Learning, Statistical Models, and Optimization for Molecular Problems  [BIOENG C242]  

  • Honors Undergraduate Research  [BIOENG H194]  

  • Special Laboratory Study  [CHEM 196]  

  • Ethical Topics for Professional Software Engineering  [CHEM 278]  

  • Seminars for Graduate Students  [CHEM 298]  

  • Research for Graduate Students  [CHEM 299]  

  • Research for Graduate Students  [CHEM 299]  

  • Professional Preparation: Supervised Teaching of Chemistry  [CHEM 300]  

  • Machine Learning, Statistical Models, and Optimization for Molecular Problems  [CHEM C142]  

  • Machine Learning, Statistical Models, and Optimization for Molecular Problems  [CHEM C242]  

  • Senior Honors Thesis  [CHEM H193]  

  • Research for Advanced Undergraduates  [CHEM H194]  

  • Special Laboratory Study  [CHMENG 196]  

  • Seminar in Chemical Engineering  [CHMENG 298]  

  • Research in Chemical Engineering  [CHMENG 299]  

  • Senior Honors Thesis  [CHMENG H193]  

  • Research for Advanced Undergraduates  [CHMENG H194]  

2025 Fall
  • Ethics in Science and Engineering  [BIOENG 100]  

  • Undergraduate Design Research  [BIOENG 196]  

  • Supervised Independent Study  [BIOENG 199]  

  • Group Studies, Seminars, or Group Research  [BIOENG 298]  

  • Individual Study or Research  [BIOENG 299]  

  • Supervised Independent Study and Research  [BIOENG 99]  

  • Honors Undergraduate Research  [BIOENG H194]  

  • Special Laboratory Study  [CHEM 196]  

  • Field Study in Chemistry for Graduate Students  [CHEM 297]  

  • Seminars for Graduate Students  [CHEM 298]  

  • Research for Graduate Students  [CHEM 299]  

  • Professional Preparation: Supervised Teaching of Chemistry  [CHEM 300]  

  • Senior Honors Thesis  [CHEM H193]  

  • Research for Advanced Undergraduates  [CHEM H194]  

  • Special Laboratory Study  [CHMENG 196]  

  • Seminar in Chemical Engineering  [CHMENG 298]  

  • Research in Chemical Engineering  [CHMENG 299]  

  • Professional Preparation: Supervised Teaching of Chemical Engineering  [CHMENG 300]  

  • Individual Studies for Graduate Students  [CHMENG 602]  

  • Senior Honors Thesis  [CHMENG H193]  

  • Research for Advanced Undergraduates  [CHMENG H194]  

2025 Summer
  • Individual Study or Research  [BIOENG 299]  

  • Special Laboratory Study  [CHEM 196]  

  • Field Study in Chemistry  [CHEM 197]  

  • Research for Advanced Undergraduates  [CHEM H194]  

  • Research for Graduate Students  [CHEM N299]  

  • Research for Advanced Undergraduates  [CHMENG H194]  

2025 Spring
  • Undergraduate Design Research  [BIOENG 196]  

  • Supervised Independent Study  [BIOENG 199]  

  • Individual Study or Research  [BIOENG 299]  

  • Supervised Independent Study and Research  [BIOENG 99]  

  • Machine Learning, Statistical Models, and Optimization for Molecular Problems  [BIOENG C142]  

  • Machine Learning, Statistical Models, and Optimization for Molecular Problems  [BIOENG C242]  

  • Honors Undergraduate Research  [BIOENG H194]  

  • Special Topics  [CHEM 195]  

  • Special Laboratory Study  [CHEM 196]  

  • Seminars for Graduate Students  [CHEM 298]  

  • Research for Graduate Students  [CHEM 299]  

  • Research for Graduate Students  [CHEM 299]  

  • Professional Preparation: Supervised Teaching of Chemistry  [CHEM 300]  

  • Machine Learning, Statistical Models, and Optimization for Molecular Problems  [CHEM C142]  

  • Machine Learning, Statistical Models, and Optimization for Molecular Problems  [CHEM C242]  

  • Senior Honors Thesis  [CHEM H193]  

  • Research for Advanced Undergraduates  [CHEM H194]  

  • Special Laboratory Study  [CHMENG 196]  

  • Seminar in Chemical Engineering  [CHMENG 298]  

  • Research in Chemical Engineering  [CHMENG 299]  

  • Senior Honors Thesis  [CHMENG H193]  

  • Research for Advanced Undergraduates  [CHMENG H194]