Funnel-metadynamics and solution NMR to estimate protein-ligand affinities.

@article{Troussicot2015FunnelmetadynamicsAS,
  title={Funnel-metadynamics and solution NMR to estimate protein-ligand affinities.},
  author={Laura Troussicot and Florence Guilli{\`e}re and Vittorio Limongelli and Olivier Walker and Jean-Marc Lancelin},
  journal={Journal of the American Chemical Society},
  year={2015},
  volume={137 3},
  pages={1273-81}
}
One of the intrinsic properties of proteins is their capacity to interact selectively with other molecules in their environment, inducing many chemical equilibria each differentiated by the mutual affinities of the components. A comprehensive understanding of these molecular binding processes at atomistic resolution requires formally the complete description of the system dynamics and statistics at the relevant time scales. While solution NMR observables are averaged over different time scales… CONTINUE READING

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