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- W2596752719 abstract "The mechanical behaviour of proteins is receiving an increasing attention from the scientific community. Recently it has been suggested that mechanical vibrations play a crucial role in controlling structural configuration changes (folding) which govern proteins biological function. The mechanism behind protein folding is still not completely understood, and many efforts are being made to investigate this phenomenon. Complex molecular dynamics simulations and sophisticated experimental measurements are conducted to investigate protein dynamics and to perform protein structure predictions; however, these are two related, although quite distinct, approaches. Here we investigate mechanical vibrations of lysozyme by Raman spectroscopy and linear normal mode calculations (modal analysis). The input mechanical parameters to the numerical computations are taken from the literature. We first give an estimate of the order of magnitude of protein vibration frequencies by considering both classical wave mechanics and structural dynamics formulas. Afterwards, we perform modal analyses of some relevant chemical groups and of the full lysozyme protein. The numerical results are compared to experimental data, obtained from both in-house and literature Raman measurements. In particular, the attention is focused on a large peak at 0.84 THz (29.3 cm−1) in the Raman spectrum obtained analyzing a lyophilized powder sample." @default.
- W2596752719 created "2017-03-23" @default.
- W2596752719 creator A5015084709 @default.
- W2596752719 creator A5067027685 @default.
- W2596752719 creator A5067070170 @default.
- W2596752719 creator A5076222654 @default.
- W2596752719 date "2017-07-01" @default.
- W2596752719 modified "2023-10-14" @default.
- W2596752719 title "Terahertz mechanical vibrations in lysozyme: Raman spectroscopy vs modal analysis" @default.
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- W2596752719 doi "https://doi.org/10.1016/j.molstruc.2017.02.099" @default.
- W2596752719 hasPublicationYear "2017" @default.
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