Principal Investigator
Educational background:
B.S. University of Chicago (George Holtzwarth) 1973, Ph.D. University of California, Berkeley (Ken Sauer) 1979
Postdoc: Massachusetts Institute of Technology (Bob Silbey) 1979-1982
Research Interests:
- Development and application of novel methods for ab initio electronic structure calculations, including mixed quantum mechanics/molecular mechanics (QM/MM) methods
- Development of a new generation of molecular mechanics force fields, including explicit incorporation of polarizability
- Investigation and improvement of continuum treatments of aqueous solvation
- Computational models and algorithms for protein structure prediction
- Modeling of protein-active site chemistry using quantum chemical and QM/MM methods
- Electron transfer theory
- Quantum chemical modeling of the interactions of small molecules with surfaces and nanostructures.