Login / Signup

Can Molecular Dynamics and QM/MM Solve the Penicillin Binding Protein Protonation Puzzle?

Jacqueline C. HargisJustin K. WhiteYu ChenH. Lee Woodcock III
Published in: J. Chem. Inf. Model. (2014)
Keyphrases
  • molecular dynamics
  • molecular dynamics simulations
  • scientific data
  • high performance computing
  • protein folding
  • fluid flow
  • computer vision
  • active learning
  • data warehouse
  • data processing
  • building blocks