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Implementation of the QUBE Force Field in SOMD for High-Throughput Alchemical Free-Energy Calculations.

Lauren NelsonSofia BariamiChris RingroseJoshua T. HortonVadiraj KurdekarAntonia S. J. S. MeyJulien MichelDaniel J. Cole
Published in: J. Chem. Inf. Model. (2021)
Keyphrases
  • high throughput
  • free energy
  • force field
  • microarray
  • active contours
  • belief propagation
  • upper bound
  • data acquisition
  • active contour model
  • machine learning
  • computer vision
  • co occurrence