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¹³C NMR: Distortionless Enhancement by Polarization Transfer (DEPT)01:20

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When proton-coupled carbon-13 spectra are simplified by a broadband proton decoupling technique, structural information about the coupled protons is lost. Distortionless enhancement by polarization transfer (DEPT) is a technique that provides information on the number of hydrogens attached to each carbon in a molecule. While the DEPT experiment utilizes complex pulse sequences, the pulse delay and flip angle are specifically manipulated. The resulting signals have different phases depending on...
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Advances in Nanoscale Infrared Spectroscopy to Explore Multiphase Polymeric Systems
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Simulated pH-difference infrared spectra: Application to the PsbS monomer.

Kim E van Adrichem1, Nicoletta Liguori2, Roberta Croce2

  • 1Zernike Institute for Advanced Materials, University of Groningen, 9747 AG Groningen, The Netherlands.

The Journal of Chemical Physics
|May 11, 2026
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Summary

Plants dissipate excess light energy using the PsbS protein. This study simulates PsbS infrared spectra to understand pH-induced structural changes, revealing transmembrane helices are key to its light-response mechanism.

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Area of Science:

  • Plant molecular biology
  • Photosynthesis research
  • Biophysical chemistry

Background:

  • Plants protect against photo-oxidation by dissipating excess absorbed light energy.
  • The PsbS protein, a key player in this process, responds to light-induced pH shifts within the thylakoid lumen.
  • Previous simulations predicted monomeric PsbS structures and protonation states at varying pH levels.

Purpose of the Study:

  • To develop and present a simulation protocol for predicting pH-difference spectra from molecular dynamics simulations.
  • To simulate the infrared spectroscopy of PsbS monomers at low and neutral pH.
  • To analyze the origins of spectral changes in PsbS upon pH variation.

Main Methods:

  • Utilized molecular dynamics simulations to predict PsbS structures and protonation states.
  • Developed a novel simulation protocol to generate pH-difference spectra.
  • Simulated infrared spectroscopy for PsbS monomers at distinct pH values.
  • Analyzed spectral changes to identify structural origins.

Main Results:

  • The simulation protocol successfully predicted pH-difference spectra for PsbS monomers.
  • Comparison with experimental data suggests dimer formation significantly alters PsbS structure and spectroscopy.
  • Analysis revealed a global pH response in monomeric PsbS, with transmembrane helices showing the most significant spectral changes.

Conclusions:

  • The study provides a method for simulating spectroscopic responses to pH changes in membrane proteins.
  • Monomeric PsbS exhibits a global pH-dependent spectral shift primarily driven by transmembrane helix alterations.
  • Experimental results indicate that the dimeric form of PsbS may possess distinct structural and spectroscopic properties compared to the monomer.