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pyPolyBuilder: Automated Preparation of Molecular Topologies and Initial Configurations for Molecular Dynamics Simulations of Arbitrary Supramolecules.

Mayk C. RamosPatrick K. QuoikaVitor A. C. HortaDouglas Mota DiasElan G. CostaJorge Luís Machado do AmaralLuigi M. RibeiroKlaus R. LiedlBruno A. C. Horta
Published in: J. Chem. Inf. Model. (2021)
Keyphrases
  • molecular dynamics simulations
  • molecular dynamics
  • scientific data
  • high performance computing
  • protein folding
  • databases
  • three dimensional
  • data collection
  • computer systems
  • computational methods
  • fluid flow