The role of water in host-guest interaction

  title={The role of water in host-guest interaction},
  author={Valerio Rizzi and Luigi Bonati and Narjes Ansari and Michele Parrinello},
  journal={Nature Communications},
One of the main applications of atomistic computer simulations is the calculation of ligand binding free energies. The accuracy of these calculations depends on the force field quality and on the thoroughness of configuration sampling. Sampling is an obstacle in simulations due to the frequent appearance of kinetic bottlenecks in the free energy landscape. Very often this difficulty is circumvented by enhanced sampling techniques. Typically, these techniques depend on the introduction of… 
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