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

• Published in: Condensed Matter Physics
• Date: 2016
• Main Authors: Mazovec, G., Lukšič, M., Hribar-Lee, B.
• Format: Article
• Language: English
• Published: Інститут фізики конденсованих систем НАН України 2016
• Online Access: https://nasplib.isofts.kiev.ua/handle/123456789/155776
• Journal Title: Digital Library of Periodicals of National Academy of Sciences of Ukraine
• Cite this: Cavity-ligand binding in a simple two-dimensional water model / G. Mazovec, M. Lukšič, B. Hribar-Lee // Condensed Matter Physics. — 2016. — Т. 19, № 1. — С. 13004: 1–6 . — Бібліогр.: 20 назв. — англ.

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...