Quantum Computing for Molecular Biology

Abstract

Molecular biology and biochemistry interpret microscopic processes in the living world in terms of molecular structures and their interactions, which are quantum mechanical by their very nature. Whereas the theoretical foundations of these interactions are very well established, the computational solution of the relevant quantum mechanical equations is very hard. However, much of molecular function in biology can be understood in terms of classical mechanics, where the interactions of electrons and nuclei have been mapped onto effective classical surrogate potentials that model the interaction of atoms or even larger entities. The simple mathematical structure of these potentials offers huge computational advantages; however, this comes at the cost that all quantum correlations and the rigorous many-particle nature of the interactions are omitted. In this work, we discuss how quantum computation may advance the practical usefulness of the quantum foundations of molecular biology by offering computational advantages for simulations of biomolecules. We not only discuss typical quantum mechanical problems of the electronic structure of biomolecules in this context, but also consider the dominating classical problems (such as protein folding and drug design) as well as data-driven approaches of bioinformatics and the degree to which they might become amenable to quantum simulation and quantum computation.

76 pages, 7 figures

References in corpus (19)

• The density-matrix renormalization group in the age of matrix product states
• Simulated Quantum Computation of Molecular Energies
• Quantum random access memory
• Challenges and Opportunities in Quantum Machine Learning
• Heat-bath Configuration Interaction: An efficient selected CI algorithm inspired by heat-bath sampling
• Photochemistry and astrochemistry: photochemical pathways to interstellar complex organic molecules
• Simulating chemistry using quantum computers
• The Density Matrix Renormalization Group in Chemistry and Molecular Physics: Recent Developments and New Challenges
• N-representability is QMA-complete
• The prospects of quantum computing in computational molecular biology
• Entanglement Measures for Single- and Multi-Reference Correlation Effects
• Context-Driven Exploration of Complex Chemical Reaction Networks
• The Pauli principle revisited
• Focus beyond quadratic speedups for error-corrected quantum advantage
• Universal QM/MM Approaches for General Nanoscale Applications
• Quantum computing applied to calculations of molecular energies: CH2 benchmark
• Quantum Embedding Method for the Simulation of Strongly Correlated Systems on Quantum Computers
• An efficient quantum mechanical method for radical pair recombination reactions
• Quantum mechanical spin dynamics of a molecular magnetoreceptor

Cited by in corpus (20)

• Drug design on quantum computers
• The state of quantum computing applications in health and medicine
• Quantum Machine Learning for Digital Health? A Systematic Review
• Multiscale Embedding for Quantum Computing
• Quantum Simulations of Chemistry in First Quantization with any Basis Set
• Faster quantum chemistry simulations on a quantum computer with improved tensor factorization and active volume compilation
• High ground state overlap via quantum embedding methods
• A Quantum Computing Implementation of Nuclear-Electronic Orbital (NEO) Theory: Towards an Exact pre-Born-Oppenheimer Formulation of Molecular Quantum Systems
• Quantum-machine-assisted Drug Discovery
• Simulating spin biology using a digital quantum computer: Prospects on a near-term quantum hardware emulator
• More quantum chemistry with fewer qubits
• Distributed computing quantum unitary evolution
• Hierarchical quantum embedding by machine learning for large molecular assemblies
• Going Beyond Gadgets: The Importance of Scalability for Analogue Quantum Simulators
• Quantum Reservoir Computing for Realized Volatility Forecasting
• Simulating and investigating various dynamic aspects of the ${\mathrm{H}}_2\mathrm{O}$-related hydrogen bond model
• Computing Canonical Averages with Quantum and Classical Optimizers: Thermodynamic Reweighting for QUBO Models of Physical Systems
• Quantum-Classical Computing for Time-Dependent Ion-Atom Collision Dynamics: Applications to Charge Transfer Cross Section Simulations
• Digital quantum simulation of bosonic systems and quantum complementarity
• Studying the effect of phonon coherence and inflow on hydrogen bond formation in the $[({\mathrm{H}}_2\mathrm{O}{)}_2{]}^m$ cluster