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

Marco Nava, Nancy Makri

Research output: Contribution to journalArticlepeer-review

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.

Original languageEnglish (US)
Pages (from-to)627-638
Number of pages12
JournalJournal of Chemical Theory and Computation
Volume17
Issue number2
DOIs
StatePublished - Feb 9 2021

ASJC Scopus subject areas

  • Computer Science Applications
  • Physical and Theoretical Chemistry

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