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
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container_issue 9
container_start_page 094305
container_title The Journal of chemical physics
container_volume 158
creator Bowles, Jessica
Jähnigen, Sascha
Vuilleumier, Rodolphe
Calvo, Florent
Clavaguéra, Carine
Agostini, Federica
description 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 Optimized Energetics for Biomolecular Simulation polarizable force field. An effective mode analysis was performed, in which the spectra are optimally decomposed into different absorption bands arising from well-defined internal modes. In the gas phase, this analysis allows us to unravel the significant differences between the spectra obtained for the neutral and zwitterionic forms of alanine. In condensed phases, the method provides invaluable insight into the molecular origins of the vibrational bands and further shows that peaks with similar positions can be traced to rather different molecular motions.
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source AIP Journals Complete; Alma/SFX Local Collection
subjects Absorption spectra
Alanine
Amino acids
Infrared analysis
Molecular dynamics
Multipoles
Physics
Vapor phases
Vibrational spectra
title Influence of the environment on the infrared spectrum of alanine: An effective mode analysis
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