Semiclassical dynamics has long been known to be able to calculate accurately vibrational power spectra of small, isolated molecules with inclusion of quantum effects like zero-point energies, overtones, and quantum resonances.[1,2] Recent methodological advances have permitted application of semiclassical spectroscopy to larger molecular systems up to several dozens of atoms,[3] simulation of IR spectra,[4] and determination of vibrational eigenfunctions.[5] In this talk I will briefly introduce the divide-andconquer semiclassical initial value (DC SCIVR) method and illustrate a few relevant applications of biomolecular interest. Specifically, a study of water clusters, aimed at determining the minimum number of water molecules needed to solvate a central one, will point out the possibility to deal with the solvation issue.[6] An investigation of glycine will allow me to describe the vibrational features of this small but quaint amino acid, whose role is widely debated in the biochemical and astrochemical communities.[7,8,9] Simulation of some relevant spectral features of nucleosides will be used to compare results based on precise ab initio on-the-fly semiclassical dynamics with those relying on force fields, providing for the latter a quantum based assessment of their accuracy.[10] To conclude an on-going study of solvated thymidine will be briefly introduced. [1] A.L. Kaledin, W.H. Miller, J. Chem. Phys. 118, 7174 (2003). [2] W.H. Miller, Proc. Natl. Acad. Sci. U.S.A. 102, 6660 (2005). [3] M. Ceotto, G. Di Liberto, R. Conte, Phys. Rev. Lett. 119, 010401 (2017). [4] M. Micciarelli, R. Conte, J. Suarez, M. Ceotto, J. Chem. Phys. 149, 064115 (2018). [5] C. Aieta, M. Micciarelli, G. Bertaina, M. Ceotto, Nat. Commun. 11, 4348 (2020). [6] A. Rognoni, R. Conte, M. Ceotto, Chem. Sci. advance article (2021). DOI: 10.1039/D0SC05785A [7] F. Gabas, R. Conte, M. Ceotto, J. Chem. Theory Comput. 13, 2378 (2017). [8] F. Gabas, G. Di Liberto, R. Conte, M. Ceotto, Chem. Sci. 9, 7894 (2018). [9] R. Conte, P.L. Houston, C. Qu, J. Li, J.M. Bowman, J. Chem. Phys. 153, 244
Quantum Vibrational Spectroscopy of Biomolecular Systems through Divide-and-Conquer Semiclassical Dynamics / R. Conte, M. Ceotto. ((Intervento presentato al convegno VISTA tenutosi a online nel 2021.
Quantum Vibrational Spectroscopy of Biomolecular Systems through Divide-and-Conquer Semiclassical Dynamics
R. ContePrimo
;M. Ceotto
2021
Abstract
Semiclassical dynamics has long been known to be able to calculate accurately vibrational power spectra of small, isolated molecules with inclusion of quantum effects like zero-point energies, overtones, and quantum resonances.[1,2] Recent methodological advances have permitted application of semiclassical spectroscopy to larger molecular systems up to several dozens of atoms,[3] simulation of IR spectra,[4] and determination of vibrational eigenfunctions.[5] In this talk I will briefly introduce the divide-andconquer semiclassical initial value (DC SCIVR) method and illustrate a few relevant applications of biomolecular interest. Specifically, a study of water clusters, aimed at determining the minimum number of water molecules needed to solvate a central one, will point out the possibility to deal with the solvation issue.[6] An investigation of glycine will allow me to describe the vibrational features of this small but quaint amino acid, whose role is widely debated in the biochemical and astrochemical communities.[7,8,9] Simulation of some relevant spectral features of nucleosides will be used to compare results based on precise ab initio on-the-fly semiclassical dynamics with those relying on force fields, providing for the latter a quantum based assessment of their accuracy.[10] To conclude an on-going study of solvated thymidine will be briefly introduced. [1] A.L. Kaledin, W.H. Miller, J. Chem. Phys. 118, 7174 (2003). [2] W.H. Miller, Proc. Natl. Acad. Sci. U.S.A. 102, 6660 (2005). [3] M. Ceotto, G. Di Liberto, R. Conte, Phys. Rev. Lett. 119, 010401 (2017). [4] M. Micciarelli, R. Conte, J. Suarez, M. Ceotto, J. Chem. Phys. 149, 064115 (2018). [5] C. Aieta, M. Micciarelli, G. Bertaina, M. Ceotto, Nat. Commun. 11, 4348 (2020). [6] A. Rognoni, R. Conte, M. Ceotto, Chem. Sci. advance article (2021). DOI: 10.1039/D0SC05785A [7] F. Gabas, R. Conte, M. Ceotto, J. Chem. Theory Comput. 13, 2378 (2017). [8] F. Gabas, G. Di Liberto, R. Conte, M. Ceotto, Chem. Sci. 9, 7894 (2018). [9] R. Conte, P.L. Houston, C. Qu, J. Li, J.M. Bowman, J. Chem. Phys. 153, 244File | Dimensione | Formato | |
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