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Binding Analysis of Some Classical Acetylcholinesterase Inhibitors: Insights for a Rational Design Using Free Energy Perturbation Method Calculations with QM/MM MD Simulations.

Érica Cristina Moreno NascimentoMónica OlivaKatarzyna SwiderekJoão Batista Lopes MartinsJuan Andrés
Published in: J. Chem. Inf. Model. (2017)
Keyphrases
  • perturbation method
  • free energy
  • data analysis
  • data sets
  • neural network
  • upper bound
  • principal component analysis
  • sufficient conditions
  • closed form