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A quantum chemical perspective of photoactivated biological functions

  • Benedetta Mennucci ORCID logo EMAIL logo
Published/Copyright: July 25, 2025
Pure and Applied Chemistry
From the journal Pure and Applied Chemistry Volume 97 Issue 10

Abstract

Quantum chemistry plays a fundamental role in unraveling the mechanisms by which biological systems sense and use light, driving functions such as light harvesting and energy conversion, and photoreception and signaling. In this Perspective, we first present the fundamental physical principles underlying the light-induced biological functions. We then focus on the key theoretical frameworks and multiscale modeling strategies based on quantum chemistry that enable a detailed, atomistic description of the processes initiating the biological response to light. Special emphasis is placed on three fundamental photophysical and photochemical processes (excitation energy transfer, photochemical reactions, and electron transfer) which form the core of photoactivation mechanisms in biological systems. By highlighting the advances and challenges associated with the quantum chemical modeling, we demonstrate its essential contribution to deepening our understanding of photoinduced biological function and point to future directions for methodological innovation.

Keywords: Electron transfer; excitation energy transfer; excited states; photochemistry; QM/MM; quantum science and technology
Corresponding author: Benedetta Mennucci, Dipartimento di Chimica e Chimica Industriale, University of Pisa, via G. Moruzzi 13, 56124, Pisa, Italy, e-mail:
Article note: A collection of invited papers to celebrate the UN’s proclamation of 2025 as the International Year of Quantum Science and Technology.

  1. Research ethics: Not applicable.

  2. Informed consent: Not applicable.

  3. Author contributions: The author has accepted responsibility for the entire content of this manuscript and approved its submission.

  4. Use of Large Language Models, AI and Machine Learning Tools: None declared.

  5. Conflict of interest: The author states no conflict of interest.

  6. Research funding: None declared.

  7. Data availability: Not applicable.

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Received: 2025-05-06
Accepted: 2025-07-04
Published Online: 2025-07-25
Published in Print: 2025-10-27

© 2025 IUPAC & De Gruyter

Articles in the same Issue

  1. Frontmatter
  2. Review Articles
  3. Minimum energy path methods and reactivity for enzyme reaction mechanisms: a perspective
  4. The quantum revolution in enzymatic chemistry: combining quantum and classical mechanics to understand biochemical processes
  5. A quantum chemical perspective of photoactivated biological functions
  6. Does chemistry need more physics?
  7. Rotational dynamics of ATP synthase: mechanical constraints and energy dissipative channels
  8. Transforming dreams into reality: a fairy-tale wedding of chemistry with quantum mechanics
  9. The quantum chemistry revolution and the instrumental revolution as evidenced by the Nobel Prizes in chemistry
  10. Influence of symmetry on the second-order NLO properties: insights from the few state approximations
  11. The dichotomy between chemical concepts and numbers after almost 100 years of quantum chemistry: conceptual density functional theory as a case study
  12. How ‘de facto variational’ are fully iterative, approximate iterative, and quasiperturbative coupled cluster methods near equilibrium geometries?
  13. Electronic structure of methyl radical photodissociation
  14. Bridging experiment and theory: a computational exploration of UMG-SP3 dynamics
  15. Research Articles
  16. O–Li⋯O and C–Li⋯C lithium bonds in small closed shell and open shell systems as analogues of hydrogen bonds
  17. Metal–ligand bonding and noncovalent interactions of mutated myoglobin proteins: a quantum mechanical study
https://doi.org/10.1515/pac-2025-0517
Keywords for this article
Electron transfer; excitation energy transfer; excited states; photochemistry; QM/MM; quantum science and technology

Articles in the same Issue

  1. Frontmatter
  2. Review Articles
  3. Minimum energy path methods and reactivity for enzyme reaction mechanisms: a perspective
  4. The quantum revolution in enzymatic chemistry: combining quantum and classical mechanics to understand biochemical processes
  5. A quantum chemical perspective of photoactivated biological functions
  6. Does chemistry need more physics?
  7. Rotational dynamics of ATP synthase: mechanical constraints and energy dissipative channels
  8. Transforming dreams into reality: a fairy-tale wedding of chemistry with quantum mechanics
  9. The quantum chemistry revolution and the instrumental revolution as evidenced by the Nobel Prizes in chemistry
  10. Influence of symmetry on the second-order NLO properties: insights from the few state approximations
  11. The dichotomy between chemical concepts and numbers after almost 100 years of quantum chemistry: conceptual density functional theory as a case study
  12. How ‘de facto variational’ are fully iterative, approximate iterative, and quasiperturbative coupled cluster methods near equilibrium geometries?
  13. Electronic structure of methyl radical photodissociation
  14. Bridging experiment and theory: a computational exploration of UMG-SP3 dynamics
  15. Research Articles
  16. O–Li⋯O and C–Li⋯C lithium bonds in small closed shell and open shell systems as analogues of hydrogen bonds
  17. Metal–ligand bonding and noncovalent interactions of mutated myoglobin proteins: a quantum mechanical study
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