'Multi scale computational methods' presentation slideshows

Quantum Mechanics in Drug Design

The process of drug discovery involves the identification of molecular candidates, synthesis and test of chemical compounds for their pharmaceutical efficacy. Computer-Aided Drug Design (CADD) is a specialized sub-discipline of rational drug design that uses computational methods to investigate/predict drug-receptor interactions. Quantum mechanics (QM) is an essential tool in CADD research. High-throughput in silico screening of ligand binding (such as docking or QSAR) can significant reduce the time required for compound discovery and optimization. However, these rapid methods often lack the accuracy in exploring the binding mechanism details. On the contrary, we can obtain a more accurate representation of molecular systems with QM approaches.

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