CORDIS Project
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This project focuses on improving drug design by enhancing computational methods to predict how drugs interact with their target proteins. It aims to develop a more accurate approach to drug binding using quantum mechanical simulations, particularly for treating chronic anemia and cancer-related conditions.
Optimisation of the inhibitory potency of a drug candidate requires an accurate description of the interactions between the compound and its target protein receptor.
State-of-the-art computational simulations of drug potency rely on classical molecular mechanics force fields with atom-centred point charges, which are often fit to reproduce quantum mechanical properties of small molecules.
Yet recent advances in linear-scaling density functional theory software allow quantum mechanical simulation…
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