Combined Quantum-Classical Simulation of Photoinduced Electronic Density Redistribution from Biopolymer Segments to Photochromic Probes

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Combined Quantum-Classical Simulation of Photoinduced Electronic Density Redistribution from Biopolymer Segments to Photochromic Probes. / Pomogaev, V. A.; Kluev, P. N.; Ramazanov, R. R.; Kononov, A. I.

In: Russian Physics Journal, Vol. 63, No. 8, 12.2020, p. 1386-1394.

Research output: Contribution to journal › Article › peer-review

BibTeX

@article{e90ec6a825fa4e60888b85cb52a069a4,

title = "Combined Quantum-Classical Simulation of Photoinduced Electronic Density Redistribution from Biopolymer Segments to Photochromic Probes",

abstract = "The mechanism of fluorescence quenching of the human serum albumin by transferring the energy of the photoinduced electronic excitation from the single tryptophan residue in the structure to the nitrospiropyran donor introduced into its environment is studied by the hybrid computer simulation, including the classical molecular dynamics and the semi-empirical photo-physical calculations for generating the statistical spectra of tryptophan emission and spectra of nitrospiropyran absorption. The probability of the electronic excitation redistribution between the donor and the acceptor is estimated, followed by the photochromic conversion of nitrospiropyran to the merocyanine form, which is readily identifiable due to a significant shift of the longwave absorption band and can be treated as a luminescence detector of the ongoing photoprocesses. The mechanisms of the energy transfer between nonequilibrium fragments in typical combinations of their complex are considered in detail. The general scheme and technical specifics of modeling the optical spectra are illustrated using a simple system of the anthracene molecule in argon. A discussion of several other advanced hybrid approaches of the classical methods in combination with the quantum-mechanical calculations, developed at different theoretical levels and applied in the current computational molecular spectroscopy, is presented.",

keywords = "biological sequences, excited energy transfer, hybrid QM-MM modeling, optical probes, photophysical response, statistical spectra",

author = "Pomogaev, {V. A.} and Kluev, {P. N.} and Ramazanov, {R. R.} and Kononov, {A. I.}",

year = "2020",

month = dec,

doi = "10.1007/s11182-020-02182-5",

language = "English",

volume = "63",

pages = "1386--1394",

journal = "Russian Physics Journal",

issn = "1064-8887",

publisher = "Springer Nature",

number = "8",

}

RIS

TY - JOUR

T1 - Combined Quantum-Classical Simulation of Photoinduced Electronic Density Redistribution from Biopolymer Segments to Photochromic Probes

AU - Pomogaev, V. A.

AU - Kluev, P. N.

AU - Ramazanov, R. R.

AU - Kononov, A. I.

PY - 2020/12

Y1 - 2020/12

N2 - The mechanism of fluorescence quenching of the human serum albumin by transferring the energy of the photoinduced electronic excitation from the single tryptophan residue in the structure to the nitrospiropyran donor introduced into its environment is studied by the hybrid computer simulation, including the classical molecular dynamics and the semi-empirical photo-physical calculations for generating the statistical spectra of tryptophan emission and spectra of nitrospiropyran absorption. The probability of the electronic excitation redistribution between the donor and the acceptor is estimated, followed by the photochromic conversion of nitrospiropyran to the merocyanine form, which is readily identifiable due to a significant shift of the longwave absorption band and can be treated as a luminescence detector of the ongoing photoprocesses. The mechanisms of the energy transfer between nonequilibrium fragments in typical combinations of their complex are considered in detail. The general scheme and technical specifics of modeling the optical spectra are illustrated using a simple system of the anthracene molecule in argon. A discussion of several other advanced hybrid approaches of the classical methods in combination with the quantum-mechanical calculations, developed at different theoretical levels and applied in the current computational molecular spectroscopy, is presented.

AB - The mechanism of fluorescence quenching of the human serum albumin by transferring the energy of the photoinduced electronic excitation from the single tryptophan residue in the structure to the nitrospiropyran donor introduced into its environment is studied by the hybrid computer simulation, including the classical molecular dynamics and the semi-empirical photo-physical calculations for generating the statistical spectra of tryptophan emission and spectra of nitrospiropyran absorption. The probability of the electronic excitation redistribution between the donor and the acceptor is estimated, followed by the photochromic conversion of nitrospiropyran to the merocyanine form, which is readily identifiable due to a significant shift of the longwave absorption band and can be treated as a luminescence detector of the ongoing photoprocesses. The mechanisms of the energy transfer between nonequilibrium fragments in typical combinations of their complex are considered in detail. The general scheme and technical specifics of modeling the optical spectra are illustrated using a simple system of the anthracene molecule in argon. A discussion of several other advanced hybrid approaches of the classical methods in combination with the quantum-mechanical calculations, developed at different theoretical levels and applied in the current computational molecular spectroscopy, is presented.

KW - biological sequences

KW - excited energy transfer

KW - hybrid QM-MM modeling

KW - optical probes

KW - photophysical response

KW - statistical spectra

UR - http://www.scopus.com/inward/record.url?scp=85097203441&partnerID=8YFLogxK

UR - https://www.mendeley.com/catalogue/15380bdf-1d18-3193-9f74-914640f82eca/

U2 - 10.1007/s11182-020-02182-5

DO - 10.1007/s11182-020-02182-5

M3 - Article

AN - SCOPUS:85097203441

VL - 63

SP - 1386

EP - 1394

JO - Russian Physics Journal

JF - Russian Physics Journal

SN - 1064-8887

IS - 8

ER -

ID: 72060438