Much progress has been made in our understanding of water molecule reactions on surfaces
1 , proton solvation in gas-phase water clusters 2 , 3 and proton transfer through liquids 4 . …

Alzheimer's disease ( AD ) is currently incurable, but there is general agreement that a minimally
invasive blood biomarker for screening in preclinical stages would be crucial for future …

Parkinson’s disease, the most common age-related movement disorder, is a progressive
neurodegenerative disease with unclear etiology. Key neuropathological hallmarks are Lewy …

The effects of solvation and charge-charge interactions on the pK a of ionizable groups in
bacteriorhodopsin have been studied using a macroscopic dielectric model with atom-level …

Proton transfer reactions in bacteriorhodopsin were investigated by Fourier transform
infrared spectroscopy, using a mutant protein in which Asp-96 was replaced by Asn-96. By …

Absorbance changes in the infrared and visible spectral range were measured in parallel
during the photocycle of light-adapted bacteriorhodopsin, which is accompanied by a vectorial …

High-resolution protein ground-state structures of proton pumps and channels have revealed
internal protein-bound water molecules. Their possible active involvement in protein …

Proton transfer is crucial for many enzyme reactions. Here, we show that in addition to
protonatable amino acid side chains, water networks could constitute proton-binding sites in …

Various post-translationally modified (PTM) proteoforms of alpha-synuclein (aSyn)—including
C-terminally truncated (CTT) and Serine 129 phosphorylated (Ser129-p) aSyn—…

Due to the progress of density functional theory (DFT) accurate computations of vibrational
spectra of isolated molecules have become a standard task in computational chemistry. This …