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Preventing lipophilic aggregation in cosolvent molecular dynamics simulations with hydrophobic probes using Plumed Automatic Restraining Tool (PART).

Olivier BeyensHans De Winter
Published in: J. Cheminformatics (2024)
Keyphrases
  • molecular dynamics simulations
  • molecular dynamics
  • numerical simulations
  • protein sequences
  • coarse grained
  • protein structure prediction