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Insight into the Interaction Mechanism of Nicotine, NNK, and NNN with Cytochrome P450 2A13 Based on Molecular Dynamics Simulation.

Jorddy Neves CruzMozaniel Santana de OliveiraSebastião Gomes SilvaAntonio Pedro da Silva Souza FilhoDaniel Santiago PereiraAnderson Henrique Lima e LimaEloisa Helena de Aguiar Andrade
Published in: J. Chem. Inf. Model. (2020)
Keyphrases
  • molecular dynamics
  • molecular dynamics simulations
  • high performance computing
  • scientific data
  • data management
  • protein folding
  • computer vision
  • massively parallel
  • finite element model
  • fluid flow