Cavity-ligand binding in a simple two-dimensional water model
@article{Mazovec2016CavityligandBI,
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},
year={2016}
}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…
References
SHOWING 1-4 OF 4 REFERENCES
Protein-Ligand Interactions
- BiologyMethods in Molecular Biology
- 2013
The basic mechanisms governing the interactions between proteins and their natural or manmade ligands are described, together with the principles underlying their analysis, and the consequences are detailed for the simplest case of one-to-one binding.
Understanding molecular simulation: from algorithms to applications
- Physics
- 1996
The physics behind the "recipes" of molecular simulation for materials science is explained and the implementation of simulation methods is illustrated in pseudocodes and their practical use in the case studies used in the text.