Authors
Jin Zhu, Ruo-Xu Gu, Qing Liang
Published in
The journal of physical chemistry letters. Volume 17. Issue 35. Pages 10277-10283. Sep 03, 2026.
Abstract
Resonant terahertz (THz) excitation can modulate ligand binding through selective vibrational driving rather than nonspecific heating alone, but whether distinct local vibrations at the same binding site affect binding stability differently remains unclear. Here, we combine all-atom molecular dynamics, hydrogen-bond analysis, and potential of mean force calculations to examine how THz fields matched to distinct binding-associated vibrations modulate the coordination of bicarbonate (HCO3-) at Arg730 (R730) in Band 3/anion exchanger 1. Vibrational analysis identifies two HCO3--coupled guanidinium motions, Nη-proton wagging and hydrogen-bonded N-H stretching. Frequency-matched excitation selectively amplifies these coordinates, shortening R730-HCO3- hydrogen-bond persistence, shifting the ensemble away from bidentate coordination, and reducing the local dissociation barrier. The two modes are not functionally equivalent. At the higher field strength, excitation of the N-H stretching mode produces the larger loss of bound-state stabilization. An off-resonance control does not reproduce these responses. These results establish mode-selective vibrational modulation of a defined protein-ion interaction, providing a molecular basis for frequency-targeted control of biomolecular recognition.
PMID:
42691368
Bibliographic data and abstract were imported from PubMed on 04 Sep 2026.
Read full publication at:
Please sign in
to see all details.
Advertisement
Stats
- Recommendations n/a n/a positive of 0 vote(s)
- Views 6
- Comments 0