Nuclear magnetic resonance free ligand conformations and atomic resolution dynamics

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

doi:https://doi.org/10.5194/mr-2-489-2021

Articles | Volume 2, issue 1

https://doi.org/10.5194/mr-2-489-2021

© Author(s) 2021. This work is distributed under
the Creative Commons Attribution 4.0 License.

Special issue:

Geoffrey Bodenhausen Festschrift

https://doi.org/10.5194/mr-2-489-2021

© Author(s) 2021. This work is distributed under
the Creative Commons Attribution 4.0 License.

Articles | Volume 2, issue 1

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

Data sets

NMR free ligand conformations and atomic resolution dynamics, compound 1 Amber Y. S. Balazs https://doi.org/10.14272/GRTREOMLNXYRCK-CRICUBBOSA-N.1

NMR free ligand conformations and atomic resolution dynamics, compound 2 Amber Y. S. Balazs https://doi.org/10.14272/WCXZZJFDRDQAHJ-WXTAPIANSA-N.1

NMR free ligand conformations and atomic resolution dynamics, compound 3 Amber Y. S. Balazs https://doi.org/10.14272/UZTVFIJYDQIRSV-MZNJEOGPSA-N.1

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.