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Selection of Near-Native Protein Structures by Means of Molecular Dynamics Simulations

✍ Scribed by Barz, Bogdan; Wang, Qingguo; Zhang, Jingfen; He, Zhiquan; Xu, Dong; Shang, Yi; Kosztin, Ioan

Book ID
122207589
Publisher
Biophysical Society
Year
2010
Tongue
English
Weight
37 KB
Volume
98
Category
Article
ISSN
0006-3495

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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