Influence of the environment on the infrared spectrum of alanine: An effective mode analysis

The vibrational spectrum of the alanine amino acid was computationally determined in the infrared range 1000–2000 cm−1, under various environments encompassing the gas, hydrated, and crystalline phases, by means of classical molecular dynamics trajectories, carried out with the Atomic Multipole Opti...

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Veröffentlicht in:	The Journal of chemical physics 2023-03, Vol.158 (9), p.094305-094305
Hauptverfasser:	Bowles, Jessica, Jähnigen, Sascha, Vuilleumier, Rodolphe, Calvo, Florent, Clavaguéra, Carine, Agostini, Federica
Format:	Artikel
Sprache:	eng
Schlagworte:	Absorption spectra Alanine Amino acids Infrared analysis Molecular dynamics Multipoles Physics Vapor phases Vibrational spectra
Online-Zugang:	Volltext
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