Path Integral-Free Energy Perturbation (PI-FEP) Simulations: Kinetic Isotope Effects of Proton/Deuteron Transfer Reactions in Aqueous Solution
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We present a tutorial review of the theoretical background and a step-by-step computational procedure for determining kinetic isotope effects (KIE) of chemical reactions in aqueous solution. The method combines path integral and free energy perturbation (PI-FE... ...
