Hydrogen bonding interactions in hydrophobic environments: from amyloid proteins to charged water clusters
Starts 26 Nov 2015 11:00
Ends 26 Nov 2015 12:30
Central European Time
ICTP
Central Area, second floor, old Sissa bldg.
"In this talk I will briefly discuss recent work looking at the importance of hydrogen bonding interactions in hydrophobic environments such as proteins and air-water interfaces:
Amyloid fibrils are peptide/protein aggregates that have been implicated in neurodegenerative diseases such as Alzheimer's. We have recently gotten interested in the anomalous optical properties of the amyloids since they are able to fluoresce even in the absence of aromatic residues/systems consisting of pi-conjugation. Using first principles simulations, we find that this property is related to proton transfer that occurs long hydrogen bonds in the fibril.
Understanding the molecular origins of the IR spectra is extremely challenging and requires detailed atomistic molecular models that account for both the quantum mechanical nature of the electrons and nuclei. I will briefly discuss work on examining the IR spectra of charged water clusters consisting of either a proton or a hydroxide ion and how this can change depending on their proximity to the air-water interface."