QM/MM methods provide an accurate and efficient energetic description of complex chemical and biological systems, leading to significant advances in the understanding of chemical reactions in solution and in enzymes.  Ab initio QM/MM methods capitalize on the accuracy and reliability of the associated quantum mechanical approaches, however at a much higher computational cost compared with semiempirical quantum mechanical approaches. Thus reaction path and activation free energy calculations encounter unique challenges in simulation timescales and phase space sampling.  Recent developments of the QM/MM minimum free energy path method overcome these challenges and enable accurate free energy determination for reaction and redox processes in solution and enzymes.  Applications to several solution and enzyme reactions and redox processes will be higlighted.

Simulating chemical reactions and redox processes in solution and in enzymes with QM/MM minimum free energy path method

244th National Meeting (2012)

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