Register for our latest webinar: QM-SAR: Quantum Mechanics Structure-Activity Relationship.
Protein-ligand binding affinities are driven by the balance between multiple factors, many of which can only partially be accounted for by force field-based methods.
On the contrary, the first principle nature of quantum mechanics (QM) calculations enables systematic improvements to the accuracy by which biomolecular recognition is described.
Despite the greater accuracy, QM methods have not been routinely used in drug discovery due to the high computational costs required to deal with large biological systems.
This webinar will show examples in which the QM was applied to different problems in the early stages of drug discovery, from assessing water energetics, to helping the design of macrocycles, fragment optimisation and potency prediction.
Find out more and register your place here.