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Improved Modeling of Halogenated Ligand-Protein Interactions Using the Drude Polarizable and CHARMM Additive Empirical Force Fields.

Fang-Yu LinAlexander D. MacKerell Jr.
Published in: J. Chem. Inf. Model. (2019)
Keyphrases
  • protein interaction
  • protein protein interactions
  • computational methods
  • machine learning
  • computational model
  • high throughput
  • biological systems