MDpocket: open-source cavity detection and characterization on molecular dynamics trajectories

@article{Schmidtke2011MDpocketOC,
  title={MDpocket: open-source cavity detection and characterization on molecular dynamics trajectories},
  author={Peter Schmidtke and Axel Bidon-Chanal and F. Javier Luque and Xavier Barril},
  journal={Bioinformatics},
  year={2011},
  volume={27 23},
  pages={
          3276-85
        }
}
MOTIVATION A variety of pocket detection algorithms are now freely or commercially available to the scientific community for the analysis of static protein structures. However, since proteins are dynamic entities, enhancing the capabilities of these programs for the straightforward detection and characterization of cavities taking into account protein conformational ensembles should be valuable for capturing the plasticity of pockets, and therefore allow gaining insight into structure-function… CONTINUE READING
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