Abstract
Recent quantum and e,tatí.ztieat mechanical studies on serine proteases and alcohol dehydrogenase are overviewed. Particular attention is given to the applications of the inhomogenous selfconsistent reaction field (ISCRF) theory of protein core effects. This theory allows for quantum calculations of active site systems immersed in the protein. The theory is described. Results on the protomation state of the catalytic triad in serine proteases are presented; ISCRF/INDO calculations of the acylation step are reported and comparisons are made with recent abinitio studies. Several aspects of the catalytic mechanism of liven alcohol dehydrogenase are discussed. Particular emphasis is given to the hydride transfer step; Monte Carlo simulations of water structure in the substrate hydrophobic barrel and active site are reported. The nummerical results obtained with the ISCRF scheme show the fundamental role played by the protein core potential in describing enzyme catalytic properties.
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Tapia, O., Brändén, CI., Armbruster, AM. (1982). Recent Quantum/Statistical Mechanical Studies on Enzyme Activityx Serine Proteases and Alcohol Dehydrogenases. In: Daudel, R., Pullman, A., Salem, L., Veillard, A. (eds) Quantum Theory of Chemical Reactions. Quantum Theory Chemical Reactions, vol 3. Springer, Dordrecht. https://doi.org/10.1007/978-94-015-6918-7_7
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