A density functional theory QM/MM method for free energy calculations of
enzyme reactions will be presented. The method features (1) a
pseudo-bond QM/MM approach to a smooth interface between the QM and MM
regions and (2) an efficient iterative optimization method to determine
optimized structures, (3) an efficient search of minimum energy paths
for a system with thousands of atoms on the QM/MM potential and (4) a
free energy perturbation approach to calculate the potential of mean
force along the reaction coordinate. Recent applications to enzymatic
reaction systems and comparison with experimental studies will be
demonstrated .
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