Computer modeling of enzyme catalysis and its relationship to concepts in physical organic chemistry

Radzicka A., Wolfenden R., Science, 267, pp. 90-92, (1995)

Warshel A., Electrostatic origin of the catalytic power of enzymes and the role of preorganized active sites, J. Biol. Chem., 273, pp. 27035-27038, (1998)

Kienhofer A., Kast P., Hilvert D., Selective stabilization of the chorismate mutase transition state by a positively charged hydrogen bond donor, J. Am. Chem. Soc., 125, 11, pp. 3206-3207, (2003)

Villa J., Warshel A., Energetics and dynamics of enzymatic reactions, J. Phys. Chem. B, 105, pp. 7887-7907, (2001)

Pople J.A., Quantum chemical models (Nobel lecture), Angew. Chem. Int. Ed. Engl., 38, pp. 1894-1902, (1999)

Shurki A., Warshel A., Structure/function correlations of proteins using MM, QM/MM and related approaches

methods, concepts, pitfalls and current progress, Advan. Protein Chem., 66, pp. 249-312, (2003)

Warshel A., Levitt M., Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme, J. Mol. Biol., 103, pp. 227-249, (1976)

Thery V., Et al., Quantum mechanical computations on very large molecular systems: the local self-consistent field method, J. Comp. Chem., 15, pp. 269-282, (1994)

Zhang Y., Liu H., Yang W., Free energy calculation on enzyme reactions with an efficient iterative procedure to determine minimum energy paths on a combined ab initio QM/MM potential energy surface, J. Chem. Phys., 112, 8, pp. 3483-3492, (2000)

Radzicka A., Wolfenden R., Science, 267, pp. 90-92, (1995)

Warshel A., Electrostatic origin of the catalytic power of enzymes and the role of preorganized active sites, J. Biol. Chem., 273, pp. 27035-27038, (1998)

Kienhofer A., Kast P., Hilvert D., Selective stabilization of the chorismate mutase transition state by a positively charged hydrogen bond donor, J. Am. Chem. Soc., 125, 11, pp. 3206-3207, (2003)

Villa J., Warshel A., Energetics and dynamics of enzymatic reactions, J. Phys. Chem. B, 105, pp. 7887-7907, (2001)

Pople J.A., Quantum chemical models (Nobel lecture), Angew. Chem. Int. Ed. Engl., 38, pp. 1894-1902, (1999)

Shurki A., Warshel A., Structure/function correlations of proteins using MM, QM/MM and related approaches

methods, concepts, pitfalls and current progress, Advan. Protein Chem., 66, pp. 249-312, (2003)

Warshel A., Levitt M., Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme, J. Mol. Biol., 103, pp. 227-249, (1976)

Thery V., Et al., Quantum mechanical computations on very large molecular systems: the local self-consistent field method, J. Comp. Chem., 15, pp. 269-282, (1994)

Zhang Y., Liu H., Yang W., Free energy calculation on enzyme reactions with an efficient iterative procedure to determine minimum energy paths on a combined ab initio QM/MM potential energy surface, J. Chem. Phys., 112, 8, pp. 3483-3492, (2000)