Methods for molecular dynamics simulations of protein folding/unfolding in solution
โ Scribed by David A.C Beck; Valerie Daggett
- Book ID
- 116986469
- Publisher
- Elsevier Science
- Year
- 2004
- Tongue
- English
- Weight
- 807 KB
- Volume
- 34
- Category
- Article
- ISSN
- 1046-2023
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๐ SIMILAR VOLUMES
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
Steered molecular dynamics (SMD), a computer simulation method for studying force-induced reactions in biopolymers, has been applied to investigate the response of protein domains to stretching apart of their terminal ends. The simulations mimic atomic force microscopy and optical tweezer experiment