Journal of the Dow University of Health Sciences · Published 2026-04-02 · DOI 10.36570/jduhs.2026.1.2764
Pharmaceutical chemistry has always depended on a balance between testing things out in the real world and building models based on theory. As pharmacological molecules get more complex, the difference between what can be measured practically and what can be simulated in theory is continuously growing. Classical computational models, including molecular docking and density functional theory (DFT), have enhanced our comprehension of molecular interactions, however, they are still computationally constrained in their ability to characterize quantum effects and multi-electron processes critical for precise predictions of chemical behavior. Quantum computing is going to fill this gap. Quantum computers use qubits, which are quantum bits that can be in more than one state at the same time. This is different from classical computers, which use binary bits to process information. This basic distinction lets quantum computers look at a huge number of different molecule configurations at the same time, which greatly improves the speed, accuracy, and precision of calculations. This means that pharmaceutical research may now model the quantum nature of drug molecules, simulate how reactions happen, and compare what is predicted by theory with what is seen experimentally.
Abstract from DOAJ. Public domain (CC0 1.0).
Read the article at the publisher →