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Conformational ensemble of native α-synuclein in solution as determined by short-distance crosslinking constraint-guided discrete molecular dynamics simulations.

Nicholas I. BrodieKonstantin PopovEvgeniy V. PetrotchenkoNikolay V. DokholyanChristoph H. Borchers
Published in: PLoS Comput. Biol. (2019)
Keyphrases
  • molecular dynamics simulations
  • constrained minimization
  • training set
  • database
  • active learning
  • np hard
  • data management
  • decision variables