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Design, synthesis, molecular dynamics simulation, MM/GBSA studies and kinesin spindle protein inhibitory evaluation of some 4-aminoquinoline hybrids.

Shriram D. RanadeShankar G. AlegaonVenkatasubramanian UlaganathanSoundarya Priya AlexandarRohini S. KavalapureJagdish ChandSunil S. JalalpureD. Vinod
Published in: Comput. Biol. Chem. (2023)
Keyphrases
  • molecular dynamics
  • molecular dynamics simulations
  • scientific data
  • high performance computing
  • protein folding
  • data generation
  • fluid flow
  • active learning
  • building blocks
  • mathematical models