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Improved description of environment and vibronic effects with electrostatically embedded ML potentials

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Názov: Improved description of environment and vibronic effects with electrostatically embedded ML potentials
Autori: Kirill Zinovjev, Carles Curutchet
Zdroj: J Phys Chem Lett
Articles publicats en revistes (Farmàcia, Tecnologia Farmacèutica i Fisicoquímica)
Dipòsit Digital de la UB
instname
Informácie o vydavateľovi: American Chemical Society (ACS), 2024.
Rok vydania: 2024
Predmety: Gasos, Letter, Fluid dynamics, Dinàmica de fluids, Química quàntica, Gases, Quantum chemistry
Popis: Incorporation of environment and vibronic effects in simulations of optical spectra and excited state dynamics is commonly done combining molecular dynamics with excite state calculations, which allows to estimate the spectral density describing the frequency-dependent system-bath coupling strength. The need for efficient sampling, however, usually leads to the adoption of classical force fields, despite well-known inaccuracies due to the mismatch with the excited state method. Here we present a multiscale strategy that overcomes this limitation by combining EMLE simulations based on electrostatically embedded ML potentials with the QM/MMPol polarizable embedding model to compute the excited states and spectral density of 3-methyl-indole, the chromophoric moiety of tryptophan that mediates a variety of important biological functions. Our protocol provides highly accurate results that faithfully reproduce their ab initio QM/MM counterparts, thus paving the way for accurate investigations on the interrelation between the timescales of biological motion and the photophysics of tryptophan and other biosystems.
Druh dokumentu: Article
Other literature type
Popis súboru: application/pdf
ISSN: 1948-7185
DOI: 10.26434/chemrxiv-2024-kvhzf-v2
DOI: 10.1021/acs.jpclett.4c02949
DOI: 10.26434/chemrxiv-2024-kvhzf
Prístupová URL adresa: https://hdl.handle.net/2445/218483
Rights: CC BY NC
CC BY
URL: http://creativecommons.org/licenses/by/4.0/This article is licensed under CC-BY 4.0
Prístupové číslo: edsair.doi.dedup.....e68f00b51faa55314246d973fa54f876
Databáza: OpenAIRE
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  Data: Incorporation of environment and vibronic effects in simulations of optical spectra and excited state dynamics is commonly done combining molecular dynamics with excite state calculations, which allows to estimate the spectral density describing the frequency-dependent system-bath coupling strength. The need for efficient sampling, however, usually leads to the adoption of classical force fields, despite well-known inaccuracies due to the mismatch with the excited state method. Here we present a multiscale strategy that overcomes this limitation by combining EMLE simulations based on electrostatically embedded ML potentials with the QM/MMPol polarizable embedding model to compute the excited states and spectral density of 3-methyl-indole, the chromophoric moiety of tryptophan that mediates a variety of important biological functions. Our protocol provides highly accurate results that faithfully reproduce their ab initio QM/MM counterparts, thus paving the way for accurate investigations on the interrelation between the timescales of biological motion and the photophysics of tryptophan and other biosystems.
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