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Covalent docking and molecular dynamics simulations reveal the specificity-shifting mutations Ala237Arg and Ala237Lys in TEM beta-lactamase.

Gabriel Monteiro da SilvaJordan YangBunlong LeangJessie HuangDaniel M. WeinreichBrenda M. Rubenstein
Published in: PLoS Comput. Biol. (2022)
Keyphrases
  • molecular dynamics simulations
  • database systems
  • scheduling problem
  • molecular dynamics
  • van der waals