Free energy surfaces of chemical reactions in solution and protein environments

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New methods have been developed to calculate the free energy surface of chemical reactions in solution and protein environments. Ab initio quantum chemistry and statistical mechanics have been combined to accurately evaluate the free energy of reactions at the molecular level. The obtained methods were applied to a variety of condensed-phase reactions to obtain physical insight into the environmental effects on chemical reactivity. A new method for locating conical intersection in solution have been proposed and applied to photochemical reactions in solution. Finally, the effect of electronicpolarization was studied by developing a new polarizable molecular mechanical force field of proteins. An efficient QM/MM free energy method was also developed to take into account the electronic polarization effect of solvent.