Macrocycles have become of greater and greater interest to the drug discovery community over the past decade. Generating conformation ensembles that accurately reflect the behavior of a molecule in solution is a foundational task in drug design as nearly all molecular properties relevant to drug design are measured in solution. Accurate prediction of properties in solution is impossible without an accurate sampling of a molecule’s conformations in solution. We will present our recent work on the use of distance geometry to generate macrocycle conformations that are validated against experimental data from NMR spectroscopy and new methods to analyse and interpret these conformational ensembles. We will pay particular attention to calculating conformational energies in solution using a variety of different levels of theory.<br/>

Conformational analysis of macrocycles in solution and the solid-state

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.