Quantum-Classical Path Integral Simulation of Excess Proton Dynamics in a Water Dimer Embedded in the Gramicidin Channel

J Chem Theory Comput. 2021 Feb 9;17(2):627-638. doi: 10.1021/acs.jctc.0c01012. Epub 2021 Jan 25.

Abstract

We use the quantum-classical path integral (QCPI) methodology to investigate the relaxation dynamics of an excess proton that has been inserted in a water dimer embedded in the gramicidin A channel at room temperature. We obtain one-dimensional potential slices for the quantum degree of freedom through a proper transformation to internal coordinates. Our results indicate that the proton transfer is driven by the oscillation of the oxygen pair, and that the transfer occurs primarily at single-well or nearby low-barrier configurations. Yet, we find that tunneling and zero-point energy lead to a significant acceleration of the proton transfer dynamics.

MeSH terms

  • Dimerization
  • Gramicidin / chemistry*
  • Models, Chemical*
  • Models, Molecular
  • Protons*
  • Quantum Theory*
  • Water / chemistry*

Substances

  • Protons
  • Water
  • Gramicidin