The solution phase structure of multiple antibiotics was determined by NMR using residual dipolar couplings.  These structures were then used as a starting point for docking simulations with reported antibiotic binding partners.  The quality of this predicted binding and the resultant docked structures were compared to those achieved starting with X-ray and Zinc database structures.  The resulting comparisons help evaluate the importance of solution phase small molecule structures in docking simulations.

NMR solution phase structural determination of antibiotics and comparisons of their predicted docking energies

255th National Meeting (2018)

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