Conversation 11: No. 1

category image Volume: Conversation 11
Issue Number 1
May 2000
ISBN 0-940030-80-2

Modeling Molecular Recognition: Theory and Application

Efficient, reliable methods for calculating the binding affinities of noncovalent complexes would allow advances in a variety of areas such as drug discovery and separation science. We have recently described a method that accommodates significant physical detail while remaining fast enough for use in molecular design. This approach uses the predominant states method to compute free energies, an empirical force field, and an implicit solvation model based upon continuum electrostatics. We review applications of this method to systems ranging from small molecules to protein-ligand complexes.

Kristy Mardis1
Ray Luo3
Laurent David4
Michael Potter1
Amy Glemza5
Greg Payne2
and Michael K. Gilson1

1Center for Advanced Research in Biotechnology
9600 Gudelsky Drive
Rockville, MD 20850
2Department of Chemical and Biochemical Engineering
University of Maryland
Baltimore County
1000 Hilltop Circle
Baltimore, MD 21250
3Department of Pharmaceutical Chemistry
University of California, San Francisco
513 Panassus Avenue
San Francisco, CA 94143
4Département d-Informatique et de R.O.
Université de Montréal
C.P. 6128, Succ. Centre-Ville
Montréal, Québec H3C 317, Canada
5EA Engineering, Science and Technology
15 Loveton Circle
Sparks, MD 21152


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