Insights from Fragment Hit Binding Assays by Molecular Simulations

Insights from Fragment Hit Binding Assays by Molecular Simulations

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About the Work

Researchers used HTMD to simultaneously determine fragment binding poses, affinities and kinetics. They screened a 42 fragments focused library against the serine protease factor Xa using multimillisecond molecular dynamics simulations.
Original article published on the Journal of Chemical Information and Modeling.

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Fragment screening Simulation Details

  • HTMD
  • ACEMD PRO
  • 3500 µs of trajectory data
  • Executed on GPUGRID.net

 

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