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Deciphering the conformational transitions of LIMK2 active and inactive states to ponder specific druggable states through microsecond scale molecular dynamics simulation.

Hemavathy NagarajanAnsar SamdaniUmashankar VetrivelJeyaraman Jeyakanthan
Published in: J. Comput. Aided Mol. Des. (2022)
Keyphrases
  • molecular dynamics
  • state transition
  • state transitions
  • protein folding
  • molecular dynamics simulations
  • high performance computing
  • digital libraries
  • data sources
  • building blocks
  • numerical simulations