Sampling of conformational ensemble for virtual screening using molecular dynamics simulations and normal mode analysis.

  title={Sampling of conformational ensemble for virtual screening using molecular dynamics simulations and normal mode analysis.},
  author={Gautier Moroy and Olivier Sperandio and Shakti Rielland and Saurabh Khemka and Karen Druart and Divij Goyal and David P{\'e}rahia and Maria A. Miteva},
  journal={Future medicinal chemistry},
  volume={7 17},
AIM Molecular dynamics simulations and normal mode analysis are well-established approaches to generate receptor conformational ensembles (RCEs) for ligand docking and virtual screening. Here, we report new fast molecular dynamics-based and normal mode analysis-based protocols combined with conformational pocket classifications to efficiently generate RCEs. MATERIALS & METHODS We assessed our protocols on two well-characterized protein targets showing local active site flexibility… 

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