------------------------------------------------------------------------ COLLOQUIUM OF THE LABORATORY FOR COMPUTER DESIGN OF MATERIALS Institute for Computational Sciences and Informatics CSI 898-Sec 001 ------------------------------------------------------------------------ Computer Applications in Molecular Recognition Michael Gilson Center for Advanced Research in Biotechnology, National Institute of Standards and Technology, Gaithersburg, MD Molecular recognition, the noncovalent binding of molecules in a mixture to form specific complexes, is of fundamental importance in biology, medicine, and chemistry. A classic example is the binding of an antibody to a specific antigen. Computational methods for designing molecules that will bind specific molecular targets would find many practical applications, including acceleration of drug development and the development of chemical separations for use in industry. I will describe novel computational method for computing binding affinities that my group has been developing, and will present several representative applications. Another way in which information technology can contribute to the science and application of molecular recognition is to facilitate access to and analysis of experimental data. I will describe a project, still in its early stages, to create a new web-accessible database with information on what molecules bind each other and how tightly they bind. Monday , March 1 1999 4:30 pm Room 206, Science & Tech. I Refreshments will be served. -------------------------------------------------------------------------- (http://www.csi.gmu.edu/lcdm/seminar/schedule.html)