Computer Simulation of Chemical Reactions in Synthetic Model Compounds and Genetically Engineered Active Sites
Abstract
The primary objective of this project is to advance our understanding of the principles of biological recognition and specificity by using computer simulation approaches. We are interested in elucidating and analyzing the origin of the enormous power of biological catalysts, and exploiting this understanding in designing a new generation of highly specific molecular systems. Our computer simulation methods have approached the level where we can reproduce the effects of genetic modifications of enzymes in a semiquantitative way. We are also able to estimate in a reasonable way the overall catalytic free energies of enzymes. We are trying to utilize this progress in translating the rapidly accumulating experimental results about genetically modified enzymes into clear design principles. During the second year, we have progressed in several directions, ranging from simulations of several mutations in trypsin, subtilisin and Aspartateaminotransferase, simulations of chemical reactions in solutions, and preliminary studies of catalytic antibodies. These results and our plans for the next year are summarized in the report. Biological recognition, Enzyme catalysis, Computer aided, Enzyme engineering, Catalytic antibodies, Synthetic active sites.
Document Details
- Document Type
- Technical Report
- Publication Date
- Jun 10, 1988
- Accession Number
- ADA208434
Entities
People
- Arieh Warshel
Organizations
- University of Southern California