Cavity-ligand binding in a simple two-dimensional water model

  title={Cavity-ligand binding in a simple two-dimensional water model},
  author={Gabriela Droga Mazovec and M. Lukvsivc and Barbara Hribar-Lee},
  journal={arXiv: Soft Condensed Matter},
By means of Monte Carlo computer simulations in the isothermal-isobaric ensemble, we investigated the interaction of a hydrophobic ligand with the hydrophobic surfaces of various curvatures (planar, convex and concave). A simple two-dimensional model of water, hydrophobic ligand and surface was used. Hydration/dehidration phenomena concerning water molecules confined close to the molecular surface were investigated. A notable dewetting of the hydrophobic surfaces was observed together with the… 

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