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Evaluating thermodynamic integration performance of the new amber molecular dynamics package and assess potential halogen bonds of enoyl-ACP reductase (FabI) benzimidazole inhibitors.

Pin-Chih SuMichael E. Johnson
Published in: J. Comput. Chem. (2016)
Keyphrases
  • molecular dynamics
  • high performance computing
  • molecular dynamics simulations
  • databases
  • protein folding
  • database systems
  • scheduling problem
  • experimental data