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Molecular Dynamics Simulations of Proteins: Can the Explicit Water Model Be Varied?

โœ Scribed by Nutt, David R.; Smith, Jeremy C.


Book ID
120246543
Publisher
American Chemical Society
Year
2007
Tongue
English
Weight
227 KB
Volume
3
Category
Article
ISSN
1549-9618

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## 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