Questions tagged [drug-design]

For questions related to the use of materials model in drug design. Examples include simulations of docking, ligand binding, and molecular dynamics of biological species.

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What novel drugs are developed via CADD?

Virtual screening , protein ligand docking, MD simulation, FEP free energy calculations and the QM/MM approach have all been widely applied in optimization for drug discovery. Which drugs that have ...
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How are quantum computers being used in drug design? [closed]

A biomaterials question this time. How are quantum computers being used in drug discovery and design?
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How established is density functional theory as a tool in drug design?

Motivated by the ongoing COVID-19 pandemic, I am wondering how established density functional theory (DFT) is as a tool/technique in drug design. Drug molecules come in a wide range of sizes from ...