Electrostatic reaction field enzyme catalysis

Simulations of enzyme catalysis are not black-box calculations. Expertise is required to understand the detailed biochemistry involved, as well as the underlying methods and approximations used. Potential areas for progress in simulating enzyme reactions include developing more accurate and efficient quantum chemical methods such as improved DFT functionals (175,178) and semiempir-ical methods, polarizable force fields (17), robust methods for determining reaction paths, and improved descriptions of electrostatics and free energy sampling methods (174). 

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