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 language | English (US) |
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Pages (from-to) | 627-638 |
Number of pages | 12 |
Journal | Journal of Chemical Theory and Computation |
Volume | 17 |
Issue number | 2 |
DOIs | |
State | Published - Feb 9 2021 |
ASJC Scopus subject areas
- Computer Science Applications
- Physical and Theoretical Chemistry