Path Integral Simulations of Proton Transfer Reactions in Aqueous Solution Using Combined QM/MM Potentials

Combined QM/MM and path integral simulat

Combined QM/MM and path integral simulations of kinetic isotope effects in the proton transfer reaction between nitroethane and acetate ion in water

✍ Jiali Gao; Kin-Yiu Wong; Dan T. Major 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 238 KB

## Abstract An integrated Feynman path integral‐free energy perturbation and umbrella sampling (PI‐FEP/UM) method has been used to investigate the kinetic isotope effects (KIEs) in the proton transfer reaction between nitroethane and acetate ion in water. In the present study, both nuclear and elec