An enhanced sampling QM/AMOEBA approach: The case of the excited state intramolecular proton transfer in solvated 3-hydroxyflavone

We present an extension of the polarizable quantum mechanical (QM)/AMOEBA approach to enhanced sampling techniques. This is achieved by connecting PLUMED library machinery based on interface Gaussian and Tinker perform QM/AMOEBA molecular dynamics. As application, we study excited state intramolecular proton transfer 3-hydroxyflavone in two solvents: methanol methylcyclohexane. By using a combination dynamics umbrella sampling, find ultrafast component transfer, which common solvents, much slower component, active protic solvent only. The mechanisms components are explained terms vibrational redistribution intermolecular hydrogen-bonding, respectively. Ground free energies along effective reaction coordinate finally obtained allowing for detailed analysis mediated mechanism.