In this work Kim van Adrichem used MD simulations at different pH as generated by @nikinikki87.bsky.social (then at VU) to predict the FTIR and 2DIR spectra revealing signatures of changes induced by pH change. doi.org/10.1063/5.03...
Simulated pH-difference infrared spectra: Application to the PsbS monomer
In strong sunlight, plants prevent photo-oxidation by dissipating excess energy absorbed. PsbS, a membrane protein that responds to light-induced pH changes in
doi.org