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CMD was established at Washington University in 1988 to accelerate the impact of scientific advances in computational chemistry on practical problems by focusing resources on current limitations to effective applications of molecular modeling. It was the culmination of over twenty-five years of research in molecular modeling and computer graphics at Washington University. CMD received support from industry (DEC, Evans and Sutherland, Monsanto, Parke-Davis and IBM), had a consortium for software development, and active grant support from the National Institutes of Health. A major emphasis at CMD was the development of effective tools for molecular design and the training of scientists in the applications of computational chemistry to therapeutic problems.

NOTE: (All three figures are printed in a manuscript published by Proc. Natl. Acad. Sci. USA, Vol. 95, pp. 4270-4275, April 1998: "Light-activated rhodopsin induces structural binding motif in G protein a subunit" by: Oleg G. Kisselev, Jeff Kao, Jay Ponder, Yang C. Fann, N. Gautam and Garland R. Marshall.)
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©2006 by the Department of Biochemistry and Molecular Biophysics at Washington University School of Medicine.

Ribbon diagram of R*-bound Gta
(340-350). Front view of the
molecule as likely seen by R*.

Administratively, CMD was a division of the Institute for Biomedical Computing (IBC), under the joint responsibility of the Deans of the Schools of Engineering and Medicine. After due deliberation, IBC was expanded to include tenured faculty in three departments (Biochemistry and Molecular Biophysics, Biomedical Engineering, and Genetics) as the Center for Computational Biology (CCB) to focus on the unique opportunities presented by sequencing of the human genome as well as the genomes of other species including pathogens. The presence at Washington University of the Genome Center that has had such a prominent role in sequencing the human genome has provided a rich environment for genomics and bioinformatics (Profs. Brent, Eddy, Gish, States and Stormo). Currently, Washington University is in the midst of recruiting several new faculty to complement and expand current strengths in computational biology. The former Center for Molecular Design will continue its old mission focusing on therapeutic opportunities under this new administrative mechanism.

The Center for Computational Biology represents an expanded commitment by Washington University to further the development of innovative computational approaches to complex biological problems. Building on its international reputation in drug design and bioinformatics, CCB plans to continue its training role for industrial scientists and the development of useful approaches in molecular design.

Ribbon diagram of R*-bound Gta
(340-350). Top view of the molecule as likely seen by R*.

Ensemble of 20 R*-bound structures computed independently. Backbone is in white. Side-chains are color coded.

(R* = Light-activated Rhodopsin)