Revealing Conformational Behavior in Solution through NMR Data Analysis
A dynamic, small molecule ligand may adopt a range of conformations in solution compared to its constrained conformation when bound to a receptor. Understanding solution behavior may therefore provide insight into the kinetics and energetics of binding, and thereby give clues as to how to modify the ligand to enhance binding. This webinar illustrates the use of proton NMR NOE data to define the solution behavior of a macrocyclic compound, through the generation of conformers using LowModeMD, their refinement using QM calculations, and their weighting against experimental data.
Airdate: October 29, 2020
