Absolute comparison of simulated and experimental protein-folding dynamics
โ Scribed by Snow, Christopher D.; Nguyen, Houbi; Pande, Vijay S.; Gruebele, Martin
- Book ID
- 109890637
- Publisher
- Nature Publishing Group
- Year
- 2002
- Tongue
- English
- Weight
- 309 KB
- Volume
- 420
- Category
- Article
- ISSN
- 0028-0836
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๐ SIMILAR VOLUMES
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
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