Her research program encompasses the development of general computational and experimental methodologies applied to chemistry and biology in areas such as protein aggregation disease, biomaterials assembly, and glassy dynamics of nanomaterials. She is the recipient of an IBM SUR award (2001) and was Schlumberger Visiting Professor at Cambridge University in 2005-2006. Dr. Head-Gordon serves as editorial advisory board member for the Journal of Computational Chemistry and editorial board member for the SIAM book series on computational science and engineering (2004-present).