Global and local Voronoi analysis of solvation shells of proteins.

@article{Neumayr2010GlobalAL,
  title={Global and local Voronoi analysis of solvation shells of proteins.},
  author={Gregor Neumayr and Tibor Rudas and Othmar Steinhauser},
  journal={The Journal of chemical physics},
  year={2010},
  volume={133 8},
  pages={
          084108
        }
}
This paper presents the structure and dynamics of hydration shells for the three proteins: ubiquitin, calbindin, and phospholipase. The raw data derived from molecular dynamics simulations are analyzed on the basis of fully atomistic Delaunay tesselations. In order to cope with the high numerical effort for the computation of these Voronoi shells, we have implemented and optimized an intrinsically periodic algorithm. Based on this highly efficient Voronoi decomposition, a variety of properties… 
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