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Molecular Dynamics Simulations of the Unfolding of Barnase in Water and 8 M Aqueous Urea †

✍ Scribed by Tirado-Rives, Julian; Orozco, Modesto; Jorgensen, William L.


Book ID
126510644
Publisher
American Chemical Society
Year
1997
Tongue
English
Weight
1007 KB
Volume
36
Category
Article
ISSN
0006-2960

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The hydration of urea and tetrarnethylurea (TMU) is studied by molecular dynamics simulations. A perturbed structure of the H-bond network is shown in the hydration shell of urea around carbonyl oxygen, and an enhanced mobility of water is found in the region corresponding to the hydration of the ca