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Water Dynamics in Protein Hydration Shells: The Molecular Origins of the Dynamical Perturbation

โœ Scribed by Fogarty, Aoife C.; Laage, Damien

Book ID
125425067
Publisher
American Chemical Society
Year
2014
Tongue
English
Weight
979 KB
Volume
118
Category
Article
ISSN
0022-3654

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๐Ÿ“œ SIMILAR VOLUMES

Refinement of the primary hydration shel
Refinement of the primary hydration shell model for molecular dynamics simulations of large proteins
โœ Mehdi Bagheri Hamaneh; Matthias Buck ๐Ÿ“‚ Article ๐Ÿ“… 2009 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 720 KB

## Abstract A realistic representation of water molecules is important in molecular dynamics simulation of proteins. However, the standard method of solvating biomolecules, that is, immersing them in a box of water with periodic boundary conditions, is computationally expensive. The primary hydrati