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Drug Design
: Free Energy Methods in Drug Discovery
Date
August 26, 2021
Division/Committee: [COMP] Division of Computers in Chemistry
Chemical reactions in the real-world experiment are very complicated, since many different reaction pathways are competing with each other. Various intermediate products can be generated after the first elementary reaction step, and they will then react differently in the following steps…
Binding free energy calculations serve as a physically rigorous approach to predict the potency of compounds and therefore help prioritize the synthesis of potential ligands…