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


Interactive discussion

Status: closed

Comment types: AC – author | RC – referee | CC – community | EC – editor | CEC – chief editor | : Report abuse
  • RC1: 'Comment on mr-2021-27', Anonymous Referee #1, 16 Apr 2021
    • AC1: 'Reply on RC1', Amber Balazs, 22 Apr 2021
      • AC2: 'Reply on AC1', Amber Balazs, 22 Apr 2021
  • RC2: 'Comment on mr-2021-27', Anonymous Referee #2, 25 Apr 2021

Peer review completion

AR: Author's response | RR: Referee report | ED: Editor decision
AR by Amber Balazs on behalf of the Authors (12 May 2021)  Author's response    Author's tracked changes    Manuscript
ED: Publish subject to corrections (28 May 2021) by Fabien Ferrage
AR by Amber Balazs on behalf of the Authors (04 Jun 2021)  Author's response    Manuscript

Post-review adjustments

AA: Author's adjustment | EA: Editor approval
AA by Amber Balazs on behalf of the Authors (15 Jun 2021)   Author's adjustment   Manuscript
EA: Adjustments approved (19 Jun 2021) by Fabien Ferrage
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.