Frequency Distribution of the Amide-I Vibration Sorted by Residues in Amyloid Fibrils Revealed by 2D-IR Measurements and Simulations
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- Frequency Distribution of the Amide-I Vibration Sorted by Residues in Amyloid Fibrils Revealed by 2D-IR Measurements and Simulations
- Falvo, Cyril; Zhuang, Wei; Kim, Yung Sam; Axelsen, Paul H.; Hochstrasser, Robin M.; Mukamel, Shaul
- Amyloid fibril; Frequency distributions; IR measurements; Optical response; Protonation state; Side-chains; Water molecule
- Issue Date
- AMER CHEMICAL SOC
- JOURNAL OF PHYSICAL CHEMISTRY B, v.116, no.10, pp.3322 - 3330
- The infrared optical response of amyloid fibrils A beta(1-40) is investigated. Simulations of two models corresponding to different protonation states are compared with experiment. The simulations reveal that vibrational frequency distributions inside the fibrils are dominated by side chain fluctuations. We further confirm earlier suggestions based on 2D-IR measurements that water molecules can be trapped inside the fibrils.
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