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Explicit solvent repulsive scaling replica exchange molecular dynamics (RS-REMD) in molecular modeling of protein-glycosaminoglycan complexes.

Mateusz MarciszMargrethe GaardløsKrzysztof K. BojarskiTill SiebenmorgenMartin ZachariasSergey A. Samsonov
Published in: J. Comput. Chem. (2022)
Keyphrases
  • molecular dynamics
  • molecular dynamics simulations
  • high performance computing
  • scientific data
  • protein folding
  • peer to peer
  • load balancing