Modeling macromolecular structure, dynamics, and energetics

COMP 202

Jennifer L. Knight, and Charles L. Brooks III, Department of Chemistry, University of Michigan, 930 N. University, Ann Arbor, MI 48109-1055
My primary research interests are focused on 1) the development of novel computational methods for modeling macromolecular structure and dynamics in biological systems and 2) structure-based discovery and lead optimization of small molecule therapeutics. In working with interdisciplinary teams to incorporate their experimental data into effective scoring functions, I have developed computational methods for constructing three-dimensional models for large transcription complexes using FRET data and for generating structurally-diverse models using X-ray data. While focusing on drug optimization strategies, I have performed QSAR for optimizing carbamate anticonvulsants and am developing the λ-dynamics free energy method for efficiently computing ligand binding free energies. As an instructor in outreach programs to high-school students and as a mentor to undergraduates and graduate students, I am committed to encouraging others in their exposure to science and in their ability to carry out high-quality scientific research.

Poster Session
6:00 PM-8:00 PM, Tuesday, August 18, 2009 Walter E. Washington Convention Center -- Ballroom A, Poster

Division of Computers in Chemistry

The 238th ACS National Meeting, Washington, DC, August 16-20, 2009