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Influence of gauche effect on uncharged oxime reactivators for the reactivation of tabun-inhibited AChE: quantum chemical and steered molecular dynamics studies.

Shibaji GhoshKalyanashis JanaBishwajit Ganguly
Published in: J. Comput. Aided Mol. Des. (2018)
Keyphrases
  • molecular dynamics
  • prior studies
  • high performance computing
  • molecular dynamics simulations
  • scientific data
  • optical flow
  • database
  • computer vision
  • active learning
  • fluid flow