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Enhancing Protein Adsorption Simulations by Using Accelerated Molecular Dynamics

✍ Scribed by Mücksch, Christian; Urbassek, Herbert M.; Fraternali, Franca

Book ID
120516822
Publisher
Public Library of Science
Year
2013
Tongue
English
Weight
1008 KB
Volume
8
Category
Article
ISSN
1932-6203

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We have performed 128 folding and 45 unfolding molecular dynamics runs of chymotrypsin inhibitor 2 (CI2) with an implicit solvation model for a total simulation time of 0.4 microseconds. Folding requires that the three-dimensional structure of the native state is known. It was simulated at 300 K by