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JCC
2006
56views more  JCC 2006»
13 years 4 months ago
A comparative theoretical study of dipeptide solvation in water
: Molecular dynamics studies have been performed on the zwitterionic form of the dipeptide glycine
Håkan W. Hugosson, Alessandro Laio, Patrick ...
ISVD
2010
IEEE
13 years 2 months ago
Hydration Shells in Voronoi Tessellations
An interesting property of the Voronoi tessellation is studied in the context of its application to the analysis of hydration shells in computer simulation of solutions. Namely the...
V. P. Voloshin, Alexey V. Anikeenko, Nikolai N. Me...
ISVD
2007
IEEE
13 years 11 months ago
Decoy Discrimination Using Contact Potentials Based on Delaunay Tessellation of Hydrated Proteins
Three strategies are presented for developing a knowledge-based statistical contact potential from computationally hydrated proteins that may be useful in studies of protein foldi...
Gregory M. Reck, Iosif I. Vaisman