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Comparing and combining implicit ligand sampling with multiple steered molecular dynamics to study ligand migration processes in heme proteins.

Flavio FortiLeonardo BoechiDario A. EstrinMarcelo A. Marti
Published in: J. Comput. Chem. (2011)
Keyphrases
  • drug design
  • molecular dynamics
  • high throughput
  • databases
  • active learning
  • data collection
  • protein sequences
  • computational methods
  • protein protein interactions