Water significantly influences drug binding and protein behavior, which affects how effective a drug is. However, it is computationally challenging to predict the arrangement of water molecules in protein pockets and the resulting impact on drug binding.
In this research on an IBM quantum computer with Qubit Pharmaceuticals, Q-CTRL used its optimization software to support more accurate predictions of water placement and protein structure.
Importantly, this accuracy increased as more qubits were added to the problem, demonstrating that full quantum utility and advantage are within reach.
This work shows how quantum computing can speed up such computations and enable better simulations, producing better drug candidates while shortening the discovery process.
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