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Can Free Energy Perturbation Simulations Coupled with Replica-Exchange Molecular Dynamics Study Ligands with Distributed Binding Sites?

Christopher LockhartXingyu LuoAudrey OlsonBryan M. DelfingXavier E. LaracuenteKenneth W. ForemanMikell PaigeKylene Kehn-HallDmitri K. Klimov
Published in: J. Chem. Inf. Model. (2023)
Keyphrases
  • molecular dynamics
  • free energy
  • binding sites
  • belief propagation
  • sequence data
  • peer to peer
  • probability distribution
  • co occurrence
  • approximate inference
  • grid computing