Nature Communications (Jan 2021)

The role of water in host-guest interaction

  • Valerio Rizzi,
  • Luigi Bonati,
  • Narjes Ansari,
  • Michele Parrinello

Journal volume & issue
Vol. 12, no. 1
pp. 1 – 7


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Computational approaches to predict water’s role in host-ligand binding attract a great deal of attention. Here the authors use a metadynamics enhanced sampling method and machine learning to compute binding energies for host-guest systems from the SAMPL5 challenge and provide details of water structural changes.