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Binding mechanism of inhibitors to p38α MAP kinase deciphered by using multiple replica Gaussian accelerated molecular dynamics and calculations of binding free energies.

Jianzhong ChenWei WangHaibo SunLaixue PangHuayin Bao
Published in: Comput. Biol. Medicine (2021)
Keyphrases
  • molecular dynamics
  • hiv protease
  • markov random field
  • molecular dynamics simulations
  • database
  • motion estimation
  • data processing
  • fault tolerance
  • message passing
  • coarse grained