Quantum chemistry and enzymes: a next step.
In this paper the relevance of ab initio quantum mechanical calculations is briefly reviewed. A method to extend such calculations to the domain of solvent effects and the theoretical investigation of chemical reactions in the active site of a protein is discussed.
D004798:Enzymes / Q000378:metabolism*; D007700:Kinetics; D011789:Quantum Theory; D012997:Solvents; D013816:Thermodynamics
D004798:Enzymes; D012997:Solvents