Bioinfo Chem
System biology and Infochemistry | Online ISSN 3071-4826
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Volume 4 Number 1 2022
REVIEWS (Open Access)
Quantum Computing in Molecular Science: Quantum Chemistry, Bioinformatics, and Machine Learning in the NISQ Era
Priya Vij 1, Sushree Sasmita Dash 1, Akanksha Mishra 1
Bioinfo Chem 4 (1) 1-12 https://doi.org/10.25163/bioinformatics.4110727
Submitted: 21 August 2022 Revised: 13 October 2022 Accepted: 23 October 2022 Published: 25 October 2022
Abstract
Quantum computing is emerging as a transformative approach in bioinformatics and quantum chemistry, addressing fundamental computational limitations of classical methods in molecular science. Many biological and chemical systems are inherently governed by quantum mechanics, making accurate simulation with classical algorithms computationally expensive or infeasible. This review examines how quantum computing, particularly in the Noisy Intermediate-Scale Quantum (NISQ) era, is advancing molecular modeling, reaction dynamics, and bioinformatics applications. Key quantum algorithms, including the Variational Quantum Eigensolver (VQE) and Quantum Phase Estimation (QPE), demonstrate increasing capability in approximating molecular energies and simulating quantum systems. In parallel, applications in bioinformatics—such as protein folding, genomic search, and combinatorial optimization—highlight the potential of quantum computing to address complex biological problems. Quantum machine learning further extends these capabilities by integrating quantum algorithms with data-driven modeling. However, current progress is constrained by NISQ-era limitations, including noise, limited qubit counts, and scalability challenges. These constraints highlight the need for hybrid quantum–classical approaches and improved error mitigation strategies. Overall, quantum computing represents a complementary computational paradigm that can enhance classical methods in bioinformatics and chemistry. Continued advances in quantum algorithms, hardware, and hybrid modeling frameworks are expected to expand its role in molecular science and computational biology.
Keywords: Quantum computing; Bioinformatics; Quantum chemistry; NISQ era; Quantum machine learning
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