Conversation 11: No. 1
Volume: Conversation 11Issue Number 1 May 2000 ISBN 0-940030-80-2 Modeling Molecular Recognition: Theory and ApplicationEfficient, 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 1Center for Advanced Research in Biotechnology $15.00 Subscription is more cost effective than purchasing PDFs on-the-fly. Click here for details. |
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