Articles | Volume 2, issue 1
https://doi.org/10.5194/mr-2-489-2021
https://doi.org/10.5194/mr-2-489-2021
Research article
 | 
23 Jun 2021
Research article |  | 23 Jun 2021

Nuclear magnetic resonance free ligand conformations and atomic resolution dynamics

Amber Y. S. Balazs, Nichola L. Davies, David Longmire, Martin J. Packer, and Elisabetta Chiarparin

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Short summary
In drug discovery, ready access to accurate atomic resolution information revealing conformations and dynamics of novel small molecules in solution guides rational design to optimize drug potency and physical chemistry. We developed an efficient integration of molecular dynamics calculations and visualization protocols with NMR conformational analysis of free ligands in solution. Agreement between experiment and theory inspires confidence in prospective computational analysis of new designs.