Oral Presentation Royal Australian Chemical Institute National Congress 2026

Simulating Quantum Effects in Biomolecular Systems: Challenges, Progress, and Applications (139298)

Anjay Manian 1 2 3 , Holden Paz 1 2 3 , Zahra Raza 1 2 3 , Haibo Yu 1 2 3
  1. School of Science, University of Wollongong, Wollongong, NSW, Australia
  2. Molecular Horizons, University of Wollongong, Wollongong, NSW, Australia
  3. ARC Centre of Excellence in Quantum Biotechnology, University of Wollongong, Wollongong, NSW, Australia

Combined quantum mechanics and molecular mechanics (QM/MM) simulations have become an essential methodology for studying biocatalysis and other other quantum-influenced biological processes. Despite the widespread success of these techniques, as underscored by the 2013 Nobel Prize in Chemistry, key challenges remain, particularly when applied to complex biomolecular systems.

In this talk, I will outline several critical issues that influence the reliability and predictive power of QM/MM methods across a broad range of biomolecular systems. These challenges will be illustrated through insights and recent advancements from our recent work. Ongoing efforts by the community continue to enhance the robustness and applicability of QM/MM simulations. These developments enable more accurate descriptions of biomolecular function and reactivity, and supporting molecular engineering efforts. Finally, I will discuss emerging opportunities permitted by these advances, including the application to more challenging problems where quantum effects play a central role.

  1. D. Riccardi et al. “Development of Effective Quantum Mechanical/Molecular Mechanical (QM/MM) Methods for Complex Biological Processes” J. Phys. Chem. B 2006, 110, 6458–6469.
  2. Ho et al. “How accurate are QM/MM models?” J. Phys. Chem. A 2025, 129, 1517–1528.
  3. Paz et al. “The effects of conformational sampling and QM region size in QM / MM simulations: an adaptive QM / MM study with model systems” J. Comput. Chem. 2025, 46, e70109.
  4. Inakollu et al. “Comparative studies of IR spectra of deprotonated serine with classical and thermostated ring polymer molecular dynamics simulations” Struct. Dyn. 2021, 8, 054101.
  5. Manian et al. 2025, “Vibronic contributions to hyperfine-mediated spin kinetics” doi: 10.26434/chemrxiv-2025-6qbgm/v4.
  6. Manian et al. 2026, “Modulation of adenosine diphosphate-magnesium ion radical pair spin populations in an external magnetic field” doi: 10.26434/chemrxiv.15000458/v1.