Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 17, Issue 2, Pages 627-638Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.0c01012
Keywords
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Funding
- National Science Foundation [CHE-1665281, 1955302, OCI-0725070, ACI-1238993]
- state of Illinois
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [1955302] Funding Source: National Science Foundation
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The study reveals that proton transfer is driven by the oscillation of the oxygen pair and primarily occurs at single-well or nearby low-barrier configurations. Tunneling and zero-point energy significantly accelerate the proton transfer dynamics.
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.
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