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Published April 9, 1989 | Version public
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Application of Simulation and Theory to Biocatalysis and Biomimetics

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Abstract

Examples are given for the role of simulation and theory in biocatalysis and biomimetics. Simulations on the novel Starburst Dendrimer polymers are used to suggest a design for encapsulating and delivering dopamine to the kidney for cardiovascular therapies. For Dihydrofolate Reductase (DHFR), the simulations (i) indicate why a particular mutation (Phe-31 to Tyr-31) causes a significant change in the catalytic rate, (ii) explain the high degree of kinetic similarity between two dissimilar forms of DHFR, and (iii) suggest that the stable form of the enzyme/substrate complex is not the reactive one.

Additional Information

© 1989 American Chemical Society. Received November 4, 1988. Published in print 9 April 1989. This work was funded by a grant from the Department of Energy, Energy Conversion and Utilization Technologies. The DOE-ECUT program funded this work with the hope that development of simulation techniques would eventually have an impact on development of new, industrially useful processes for biotechnology and biocatalysis. We especially wish to acknowledge the foresight of Drs. Jim Eberhardt, Minoo Dastoor, and Jovan Moacanin in encouraging these efforts. The equipment used was also funded by the ONR/DARPA (Contract No. N00014-86-K-0735) and by a grant from the Division of Materials Research, Materials Research Groups, of the National Science Foundation (Grant No. DMR84-21119). We thank Professor Stephen J . Benkovic of the Pennsylvania State University and Dr. Donald A . Tomalia of The Dow Chemical Company for numerous helpful discussions and for materials in advance of publication.

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Eprint ID
85631
Resolver ID
CaltechAUTHORS:20180405-085513310

Funding

Department of Energy (DOE)
Office of Naval Research (ONR)
N00014-86-K-0735
NSF
DMR84-21119
Defense Advanced Research Projects Agency (DARPA)

Dates

Created
2018-04-05
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Updated
2021-11-15
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ACS Symposium Series
Series Volume or Issue Number
392