A Coupled Potential QM/MM Simulation of 2-(2-fury)-3-hydroxychromone: Insights into the ESIPT Process

Abdallah Brahim Elhadj Ali; Pale Wang-yang

doi:doi:10.11648/j.sjc.20251302.12

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A Coupled Potential QM/MM Simulation of 2-(2-fury)-3-hydroxychromone: Insights into the ESIPT Process

Abdallah Brahim Elhadj Ali^*

, Pale Wang-yang

Published in Science Journal of Chemistry (Volume 13, Issue 2)

Received: 11 February 2025 Accepted: 22 February 2025 Published: 17 April 2025

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Abstract

Hybrid quantum mechanics/molecular mechanics (QM/MM) simulations are a powerful method for studying chemical reactions in condensed phases. This approach combines two levels of modeling: regions involved in chemical processes are treated using quantum mechanics, while the remaining parts of the system are modeled with molecular mechanics. This method allows for the analysis of chemical reactivity, such as the Excited-State Intramolecular Proton Transfer (ESIPT) process. In this study, two simulations were performed to examine the behavior of 2-(2-fury)-3-hydroxychromone (FHC) in a periodic box with a polar protic solvent. The first simulation uses classical molecular dynamics (MD), while the second applies the semi-empirical PM3 Hamiltonian to the FHC molecules. The goal was to compare the results of both simulations to better understand the system's dynamics. A key feature of this approach is the abrupt change in the description of the molecule when it crosses a given cutoff, leading to sudden changes in the energy and forces involved. This study provides new insights into the use of QM/MM hybrid simulations to analyze proton transfer processes like ESIPT and their application in complex molecular systems where interactions between molecules play a crucial role. In summary, the study highlights the potential of hybrid simulations to understand the dynamics of chemical processes at the molecular scale, particularly for complex phenomena like ESIPT.

Published in	Science Journal of Chemistry (Volume 13, Issue 2)
DOI	10.11648/j.sjc.20251302.12
Page(s)	41-45
Creative Commons	This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.
Copyright	Copyright © The Author(s), 2025. Published by Science Publishing Group

Keywords

Quantum Mechanics, Molecular Mechanics, QM/MM, Molecular Dynamics, FHC, ESIPT

References

[1]	Brahim Abdallah, Daniel Lissouck, Luc Calvin Owono Owono, Cyril A. Kenfack, In silico simulation of the excited state proton transfer reaction of 2-(2-furyl)-3-hydroxychromone (FHC) in solution by empirical valence bond (EVB) method in conjunction with classical molecular dynamics. Journal of Molecular Liquids 342 (2021) 117355.
[2]	Jensen F (2001) Introduction to computational chemistry. Wiley, New York.
[3]	Warshel A, Levitt M (1976) Theoretical studies of enzymatic reactions: dielectric, electrostatic and steric stabilization of carbonium ions in the reaction of lysozyme. J Mol Biol 103: 227-249.
[4]	R. Das, A. S. Klymchenko, G. Duportail, Y. Mély, Unusually Slow Proton Transfer Dynamics of a 3-Hydroxychromone Dye in Protic Solvents, Photochem. Photobiol. Sci. 8(11) (2009) 1583, https://doi.org/10.1039/b906710h
[5]	M. A. Bellucci, D. F. Coker, Molecular Dynamics of Excited State Intramolecular Proton Transfer: 3-Hydroxyflavone in Solution, J. Chem. Phys. 136(19) (2012) 194505, https://doi.org/10.1063/1.4707736
[6]	O. Vendrell, M. M. Jose, M. Lluch, S. Hammes-Schiffer, Molecular Dynamics of Excited State Intramolecular Proton Transfer : 2-(2’-Hydroxyphenyl)-4-methyloxazole in Gas Phase, Solution and Protein Environments, J. Phys. Chem. B 108 (2004) 6616-6623.
[7]	A. S. Klymchenko, C. Kenfack, G. Duportail, Y. Mély, Effects of Polar Protic Solvents on Dual Emissions of 3-Hydroxychromones, J. Chem. Sci. 119(2) (2007) 83-89.
[8]	C. I. Bayly, P. Cieplak, W. D. Cornell, P. A. Kollman, Phys. Chem. 97(40) (1993) 10269-10280.
[9]	P. Cieplak, W. D. Cornell, C. I. Bayly, P. A. Kollman, J. Comput. Chem. 16 (1995) 1357.
[10]	W. D. Cornell, P. Cieplak, C. I. Bayly, P. A. Kollman, J. Am. Chem. Soc. 115 (1993) 9620-9631.
[11]	O. Nathan, S. G. Nilsson, X - COLLECTIVE NUCLEAR MOTION AND THE UNIFIED MODEL, Alpha-, Beta- and Gamma-Ray Spectroscopy, (1968) 601-700.
[12]	C. A. Kenfack, A. S. Klymchenko, G. Duportail, A. Burger, Y. Mely, Ab initio Study of the Solvent H-bonding Effect on ESIPT Reaction and Electronic Transitions of 3-Hydroxychromone Derivatives, Phys. Chem. Chem. Phys. 14 (2012) 8910.

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APA Style

Ali, A. B. E., Wang-yang, P. (2025). A Coupled Potential QM/MM Simulation of 2-(2-fury)-3-hydroxychromone: Insights into the ESIPT Process. Science Journal of Chemistry, 13(2), 41-45. https://doi.org/10.11648/j.sjc.20251302.12

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ACS Style

Ali, A. B. E.; Wang-yang, P. A Coupled Potential QM/MM Simulation of 2-(2-fury)-3-hydroxychromone: Insights into the ESIPT Process. Sci. J. Chem. 2025, 13(2), 41-45. doi: 10.11648/j.sjc.20251302.12

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AMA Style

Ali ABE, Wang-yang P. A Coupled Potential QM/MM Simulation of 2-(2-fury)-3-hydroxychromone: Insights into the ESIPT Process. Sci J Chem. 2025;13(2):41-45. doi: 10.11648/j.sjc.20251302.12

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@article{10.11648/j.sjc.20251302.12,
  author = {Abdallah Brahim Elhadj Ali and Pale Wang-yang},
  title = {A Coupled Potential QM/MM Simulation of 2-(2-fury)-3-hydroxychromone: Insights into the ESIPT Process
},
  journal = {Science Journal of Chemistry},
  volume = {13},
  number = {2},
  pages = {41-45},
  doi = {10.11648/j.sjc.20251302.12},
  url = {https://doi.org/10.11648/j.sjc.20251302.12},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.sjc.20251302.12},
  abstract = {Hybrid quantum mechanics/molecular mechanics (QM/MM) simulations are a powerful method for studying chemical reactions in condensed phases. This approach combines two levels of modeling: regions involved in chemical processes are treated using quantum mechanics, while the remaining parts of the system are modeled with molecular mechanics. This method allows for the analysis of chemical reactivity, such as the Excited-State Intramolecular Proton Transfer (ESIPT) process. In this study, two simulations were performed to examine the behavior of 2-(2-fury)-3-hydroxychromone (FHC) in a periodic box with a polar protic solvent. The first simulation uses classical molecular dynamics (MD), while the second applies the semi-empirical PM3 Hamiltonian to the FHC molecules. The goal was to compare the results of both simulations to better understand the system's dynamics. A key feature of this approach is the abrupt change in the description of the molecule when it crosses a given cutoff, leading to sudden changes in the energy and forces involved. This study provides new insights into the use of QM/MM hybrid simulations to analyze proton transfer processes like ESIPT and their application in complex molecular systems where interactions between molecules play a crucial role. In summary, the study highlights the potential of hybrid simulations to understand the dynamics of chemical processes at the molecular scale, particularly for complex phenomena like ESIPT.
},
 year = {2025}
}

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TY  - JOUR
T1  - A Coupled Potential QM/MM Simulation of 2-(2-fury)-3-hydroxychromone: Insights into the ESIPT Process

AU  - Abdallah Brahim Elhadj Ali
AU  - Pale Wang-yang
Y1  - 2025/04/17
PY  - 2025
N1  - https://doi.org/10.11648/j.sjc.20251302.12
DO  - 10.11648/j.sjc.20251302.12
T2  - Science Journal of Chemistry
JF  - Science Journal of Chemistry
JO  - Science Journal of Chemistry
SP  - 41
EP  - 45
PB  - Science Publishing Group
SN  - 2330-099X
UR  - https://doi.org/10.11648/j.sjc.20251302.12
AB  - Hybrid quantum mechanics/molecular mechanics (QM/MM) simulations are a powerful method for studying chemical reactions in condensed phases. This approach combines two levels of modeling: regions involved in chemical processes are treated using quantum mechanics, while the remaining parts of the system are modeled with molecular mechanics. This method allows for the analysis of chemical reactivity, such as the Excited-State Intramolecular Proton Transfer (ESIPT) process. In this study, two simulations were performed to examine the behavior of 2-(2-fury)-3-hydroxychromone (FHC) in a periodic box with a polar protic solvent. The first simulation uses classical molecular dynamics (MD), while the second applies the semi-empirical PM3 Hamiltonian to the FHC molecules. The goal was to compare the results of both simulations to better understand the system's dynamics. A key feature of this approach is the abrupt change in the description of the molecule when it crosses a given cutoff, leading to sudden changes in the energy and forces involved. This study provides new insights into the use of QM/MM hybrid simulations to analyze proton transfer processes like ESIPT and their application in complex molecular systems where interactions between molecules play a crucial role. In summary, the study highlights the potential of hybrid simulations to understand the dynamics of chemical processes at the molecular scale, particularly for complex phenomena like ESIPT.

VL  - 13
IS  - 2
ER  -

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Author Information

Abdallah Brahim Elhadj Ali

National Centre of Research for Development, N’Djamena, Chad

Contact Email

http://orcid.org/0009-0000-6489-0725
Pale Wang-yang

Department of Mathematics and Physics, Saint Charles Lwanga University of Sarh, Sarh, Chad

Contact Email

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APA Style

Ali, A. B. E., Wang-yang, P. (2025). A Coupled Potential QM/MM Simulation of 2-(2-fury)-3-hydroxychromone: Insights into the ESIPT Process. Science Journal of Chemistry, 13(2), 41-45. https://doi.org/10.11648/j.sjc.20251302.12

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ACS Style

Ali, A. B. E.; Wang-yang, P. A Coupled Potential QM/MM Simulation of 2-(2-fury)-3-hydroxychromone: Insights into the ESIPT Process. Sci. J. Chem. 2025, 13(2), 41-45. doi: 10.11648/j.sjc.20251302.12

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AMA Style

Ali ABE, Wang-yang P. A Coupled Potential QM/MM Simulation of 2-(2-fury)-3-hydroxychromone: Insights into the ESIPT Process. Sci J Chem. 2025;13(2):41-45. doi: 10.11648/j.sjc.20251302.12

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@article{10.11648/j.sjc.20251302.12,
  author = {Abdallah Brahim Elhadj Ali and Pale Wang-yang},
  title = {A Coupled Potential QM/MM Simulation of 2-(2-fury)-3-hydroxychromone: Insights into the ESIPT Process
},
  journal = {Science Journal of Chemistry},
  volume = {13},
  number = {2},
  pages = {41-45},
  doi = {10.11648/j.sjc.20251302.12},
  url = {https://doi.org/10.11648/j.sjc.20251302.12},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.sjc.20251302.12},
  abstract = {Hybrid quantum mechanics/molecular mechanics (QM/MM) simulations are a powerful method for studying chemical reactions in condensed phases. This approach combines two levels of modeling: regions involved in chemical processes are treated using quantum mechanics, while the remaining parts of the system are modeled with molecular mechanics. This method allows for the analysis of chemical reactivity, such as the Excited-State Intramolecular Proton Transfer (ESIPT) process. In this study, two simulations were performed to examine the behavior of 2-(2-fury)-3-hydroxychromone (FHC) in a periodic box with a polar protic solvent. The first simulation uses classical molecular dynamics (MD), while the second applies the semi-empirical PM3 Hamiltonian to the FHC molecules. The goal was to compare the results of both simulations to better understand the system's dynamics. A key feature of this approach is the abrupt change in the description of the molecule when it crosses a given cutoff, leading to sudden changes in the energy and forces involved. This study provides new insights into the use of QM/MM hybrid simulations to analyze proton transfer processes like ESIPT and their application in complex molecular systems where interactions between molecules play a crucial role. In summary, the study highlights the potential of hybrid simulations to understand the dynamics of chemical processes at the molecular scale, particularly for complex phenomena like ESIPT.
},
 year = {2025}
}

Copy | Download

TY  - JOUR
T1  - A Coupled Potential QM/MM Simulation of 2-(2-fury)-3-hydroxychromone: Insights into the ESIPT Process

AU  - Abdallah Brahim Elhadj Ali
AU  - Pale Wang-yang
Y1  - 2025/04/17
PY  - 2025
N1  - https://doi.org/10.11648/j.sjc.20251302.12
DO  - 10.11648/j.sjc.20251302.12
T2  - Science Journal of Chemistry
JF  - Science Journal of Chemistry
JO  - Science Journal of Chemistry
SP  - 41
EP  - 45
PB  - Science Publishing Group
SN  - 2330-099X
UR  - https://doi.org/10.11648/j.sjc.20251302.12
AB  - Hybrid quantum mechanics/molecular mechanics (QM/MM) simulations are a powerful method for studying chemical reactions in condensed phases. This approach combines two levels of modeling: regions involved in chemical processes are treated using quantum mechanics, while the remaining parts of the system are modeled with molecular mechanics. This method allows for the analysis of chemical reactivity, such as the Excited-State Intramolecular Proton Transfer (ESIPT) process. In this study, two simulations were performed to examine the behavior of 2-(2-fury)-3-hydroxychromone (FHC) in a periodic box with a polar protic solvent. The first simulation uses classical molecular dynamics (MD), while the second applies the semi-empirical PM3 Hamiltonian to the FHC molecules. The goal was to compare the results of both simulations to better understand the system's dynamics. A key feature of this approach is the abrupt change in the description of the molecule when it crosses a given cutoff, leading to sudden changes in the energy and forces involved. This study provides new insights into the use of QM/MM hybrid simulations to analyze proton transfer processes like ESIPT and their application in complex molecular systems where interactions between molecules play a crucial role. In summary, the study highlights the potential of hybrid simulations to understand the dynamics of chemical processes at the molecular scale, particularly for complex phenomena like ESIPT.

VL  - 13
IS  - 2
ER  -

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