Molecular Dynamics Simulations of the Protein Unfolding/Folding Reaction
- 22 March 2002
- journal article
- review article
- Published by American Chemical Society (ACS) in Accounts of Chemical Research
- Vol. 35 (6), 422-429
- https://doi.org/10.1021/ar0100834
Abstract
All-atom molecular dynamics simulations of proteins in solvent are now able to realistically map the protein-unfolding pathway. The agreement with experiments probing both folding and unfolding suggests that these simulated unfolding events also shed light on folding. The simulations have produced detailed models of protein folding transition, intermediate, and denatured states that are in both qualitative and quantitative agreement with experiment. The various studies presented here highlight how such simulations both complement and extend experiment.Keywords
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