Abstract
A model for the dihydroxyacetone phosphate →glyceraldehyde phosphate reversible isomerization catalyzed by triose phosphate isomerase (TIM) has been subjected to various ab initio and molecular mechanical calculations coupled with computer graphics. Each of these techniques alone would give limited information on the enzyme catalyzed reaction mechanisms. The three methods combined allow us to get a useful picture of the way the enzyme exerts its catalytic effect. In addition it has been possible to rationalize and predict the effect of genetic mutations on some of the key active site residues in TIM. With the increasing applicability of genetic engineering techniques, a theoretical approach to predicting the effect of site-specific mutagenesis should be useful.
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Alagona, G., Ghio, C., Kollman, P.A. (1987). Computational Approaches to the Study of Protein — Ligand Interactions. In: Chaiken, I., Chiancone, E., Fontana, A., Neri, P. (eds) Macromolecular Biorecognition. Experimental Biology and Medicine, vol 19. Humana Press. https://doi.org/10.1007/978-1-4612-4600-8_2
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DOI: https://doi.org/10.1007/978-1-4612-4600-8_2
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