A Grid-enabled web portal for NMR structure refinement with AMBER

@article{Bertini2011AGW,
  title={A Grid-enabled web portal for NMR structure refinement with AMBER},
  author={Ivano Bertini and David A. Case and Lucio Ferella and Andrea Giachetti and Antonio Rosato},
  journal={Bioinformatics},
  year={2011},
  volume={27 17},
  pages={2384-90}
}
MOTIVATION The typical workflow for NMR structure determination involves collecting thousands of conformational restraints, calculating a bundle of 20-40 conformers in agreement with them and refining the energetics of these conformers. The structure calculation step employs simulated annealing based on molecular dynamics (MD) simulations with very simplified force fields. The value of refining the calculated conformers using restrained MD (rMD) simulations with state-of-art force fields is… CONTINUE READING

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