Molecular dynamics (MD) is an invaluable tool with which to study protein folding in silico. Although just a few years ago the dynamic behavior of a protein molecule could be simulated only in the neighborhood of the experimental conformation (or protein unfolding could be simulated at high temperat
โฆ LIBER โฆ
Protein-Folding Dynamics: Overview of Molecular Simulation Techniques
โ Scribed by Scheraga, Harold A.; Khalili, Mey; Liwo, Adam
- Book ID
- 118053399
- Publisher
- Annual Reviews
- Year
- 2007
- Tongue
- English
- Weight
- 231 KB
- Volume
- 58
- Category
- Article
- ISSN
- 0066-426X
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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