Ren, Hao; Jiang, Jun; Mukamel, Shaul
Deep UV Resonance Raman Spectroscopy of beta-Sheet Amyloid Fibrils: A QM/MM Simulation
JOURNAL OF PHYSICAL CHEMISTRY B, 115:13955-13962, DEC 1 2011

We present a combined quantum mechanics and molecular mechanics study of the deep ultraviolet pi pi* resonance Raman spectra of beta-sheet amyloid fibrils A beta(34-42) and A beta(1-40). Effects of conformational fluctuations are described using a Ramachandran angle map, thus avoiding repeated ab initio calculations. Experimentally observed effects of hydrogen-deuterium exchange are reproduced. We propose that the AmIII band redshift upon deuteration is caused by the loss of coupling between C(alpha)-H bending and N-D bending modes, rather than by peptide bond hydration.

DOI:10.1021/jp207849u

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