Linear free energy relationships and quantum mechanics

Warshel, A., Hwang, J.K. and Aqvist, J. (1992). Computer simulations of enzymatic reactions examination of linear free-energy relationships and quantum-mechanical corrections in the initial proton-transfer step of carbonic anhydrase. Faraday Discuss 93, 225... 

J., Computer Simulations of Enzymatic Reactions Examination of Linear Free-Energy Relationships and Quantum-Mechanical Corrections in the Initial Proton-transfer Step of Carbonic Anhydrase, Faraday Discuss. 1992, 93, 225. 

In parallel with this development has been the increasingly refined application of quantum mechanics to organic chemistry. Linear free energy relationships and quantum mechanics have interacted since early days, but for many years the approximations involved in quantum mechanical calculations on organic molecules and their reactions were so drastic that the interpretation of the equations and parameters of linear free energy relationships in terms of quantum mechanics was essentially qualitative in character. 

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See also in sourсe #XX -- [ , ]

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