Semiclassical (SC) vibrational spectroscopy is a technique capable of reproducing quantum effects (such as zero-point energies, quantum resonances, and anharmonic overtones) from classical dynamics runs even in the case of very large dimensional systems. In a previous study [Conte et al. J. Chem. Phys. 151, 214107 (2019)], a preliminary sampling based on adiabatic switching has been shown to be able to improve the precision and accuracy of semiclassical results for challenging model potentials and small molecular systems. In this paper, we investigate the possibility to extend the technique to larger (bio)molecular systems whose dynamics must be integrated by means of ab initio "on-the-fly"calculations. After some preliminary tests on small molecules, we obtain the vibrational frequencies of glycine improving on pre-existing SC calculations. Finally, the new approach is applied to 17-atom proline, an amino acid characterized by a strong intramolecular hydrogen bond.

On-the-fly adiabatically switched semiclassical initial value representation molecular dynamics for vibrational spectroscopy of biomolecules / G. Botti, M. Ceotto, R. Conte. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - 155:23(2021 Dec 21), pp. 234102.1-234102.12. [10.1063/5.0075220]

On-the-fly adiabatically switched semiclassical initial value representation molecular dynamics for vibrational spectroscopy of biomolecules

G. Botti
Primo
;
M. Ceotto
Secondo
;
R. Conte
Ultimo
2021-12-21

Abstract

Semiclassical (SC) vibrational spectroscopy is a technique capable of reproducing quantum effects (such as zero-point energies, quantum resonances, and anharmonic overtones) from classical dynamics runs even in the case of very large dimensional systems. In a previous study [Conte et al. J. Chem. Phys. 151, 214107 (2019)], a preliminary sampling based on adiabatic switching has been shown to be able to improve the precision and accuracy of semiclassical results for challenging model potentials and small molecular systems. In this paper, we investigate the possibility to extend the technique to larger (bio)molecular systems whose dynamics must be integrated by means of ab initio "on-the-fly"calculations. After some preliminary tests on small molecules, we obtain the vibrational frequencies of glycine improving on pre-existing SC calculations. Finally, the new approach is applied to 17-atom proline, an amino acid characterized by a strong intramolecular hydrogen bond.
Hydrogen Bonding; Molecular Dynamics Simulation; Quantum Theory; Spectrum Analysis; Vibration
Settore CHIM/02 - Chimica Fisica
FARE18MCEOT_01 - Studio teorico-computazionale della bonifica fotocatalitica di atmosfere inquinate (QURE) - CEOTTO, MICHELE - FARE -FARE Ricerca in Italia - 2018
Divide and Conquer ad initio semiclassical molecular dynamics for spectropic calculations of complex systems (SEMICOMPLEX)
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/2434/894462
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