ArticleProceedings of the National Academy of Sciences of the United States of America2022
Reliably assessing the electronic structure of cytochrome P450 on today's classical computers and tomorrow's quantum computers.
Article in Proceedings of the National Academy of Sciences of the United States of America, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 19 papers.
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Who cites it
19 citing papers in PubMed.
- Utility-Scale Quantum Computational Chemistry.The journal of physical chemistry letters · 2026Review
- Mixed-PrecisionJournal of chemical theory and computation · 2026Article
- Scaling active spaces in simulations of surface reactions through sample-based quantum diagonalization.Scientific reports · 2026Article
- How to Use Quantum Computers for Biomolecular Free Energies.Journal of chemical theory and computation · 2026Article
- Exploring Hückel Molecular Orbital Energies through Variational and Phase Estimation Quantum Algorithms.The journal of physical chemistry letters · 2026Article
- High-precision and low-depth quantum algorithm design for eigenstate problems.Science advances · 2026Article
- Quantum Chemistry in Drug Design: Applications, Challenges, and the Need for Speed.Methods in molecular biology (Clifton, N.J.) · 2026Review
- Improving the Runtime of Quantum Phase Estimation for Chemistry through Basis Set Optimization.Journal of chemical theory and computation · 2025Article
- What is the future role of quantum computation in drug discovery?Emerging topics in life sciences · 2025Review
- Challenges and Advances in the Simulation of Targeted Covalent Inhibitors Using Quantum Computing.The journal of physical chemistry letters · 2025Review
- Resource Estimates for Excited-State Calculations of Diarylethenes on Fault-Tolerant Photonic Quantum Computers.ACS omega · 2025Article
- Modeling Heterogeneous Catalysis Using Quantum Computers: An Academic and Industry Perspective.Journal of chemical information and modeling · 2025Review
- Parallel Implementation of the Density Matrix Renormalization Group Method Achieving a Quarter petaFLOPS Performance on a Single DGX-H100 GPU Node.Journal of chemical theory and computation · 2024Article
- Polylogarithmic-depth controlled-NOT gates without ancilla qubits.Nature communications · 2024Article
- Reducing the Runtime of Fault-Tolerant Quantum Simulations in Chemistry through Symmetry-Compressed Double Factorization.Journal of chemical theory and computation · 2024Article
- Estimation of Electrostatic Interaction Energies on a Trapped-Ion Quantum Computer.ACS central science · 2024Article
- The Nature of the Chemical Bonds of High-Valent Transition-Metal Oxo (M=O) and Peroxo (MOO) Compounds: A Historical Perspective of the Metal Oxyl-Radical Character by the Classical to Quantum Computations.Molecules (Basel, Switzerland) · 2023Review
- Accurate non-covalent interaction energies on noisy intermediate-scale quantum computersChemical science · 2023Article
- Reliably assessing the electronic structure of cytochrome P450 on today's classical computers and tomorrow's quantum computers.Proceedings of the National Academy of Sciences of the United States of America · 2022Article
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9 authors.
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Abstract
An accurate assessment of how quantum computers can be used for chemical simulation, especially their potential computational advantages, provides important context on how to deploy these future devices. To perform this assessment reliably, quantum resource estimates must be coupled with classical computations attempting to answer relevant chemical questions and to define the classical algorithms simulation frontier. Herein, we explore the quantum computation and classical computation resources required to assess the electronic structure of cytochrome P450 enzymes (CYPs) and thus define a classical-quantum advantage boundary. This is accomplished by analyzing the convergence of density matrix renormalization group plus
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