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Are Deep Learning Structural Models Sufficiently Accurate for Free-Energy Calculations? Application of FEP+ to AlphaFold2-Predicted Structures.

Thijs BeumingHelena MartínAnna M. Díaz-RoviraLucía DíazVictor GuallarSoumya S. Ray
Published in: J. Chem. Inf. Model. (2022)
Keyphrases
  • deep learning
  • structural models
  • free energy
  • sufficiently accurate
  • unsupervised learning
  • feature extraction
  • upper bound
  • text mining
  • graphical models
  • structural model