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Ab-initio molecular dynamics and hybrid explicit-implicit solvation model for aqueous and nonaqueous solvents: GFP chromophore in water and methanol solution as case study.

Umberto RaucciFulvio PerrellaGreta DonatiMaria ZoppiAlessio PetroneNadia Rega
Published in: J. Comput. Chem. (2020)
Keyphrases
  • mathematical model
  • case study
  • molecular dynamics
  • theoretical analysis
  • high level
  • management system
  • fine grained
  • scientific data
  • databases
  • optical flow
  • parallel algorithm
  • coarse grained