Article
Characterization of folding mechanisms of Trp-cage and WW-domain by network analysis of simulations with a hybrid-resolution model.
The journal of physical chemistry. B - 24 Oct 2013
Han Wei, Schulten Klaus
Abstract excerpt
In this study, we apply a hybrid-resolution model, namely, PACE, to characterize the free energy surfaces (FESs) of Trp-cage and a WW-domain variant along with the respective folding mechanisms. Unbiased, independent simulations with PACE are found to achieve together multiple folding and unfolding events for both proteins, allowing us to perform network analysis of the FESs to identify folding pathways. PACE...
Topics
- Cluster Analysis
- Cytoplasmic Dyneins
- Humans
- Hydrophobic and Hydrophilic Interactions
- Models, Molecular
- Mutation
- Peptides
- Protein Folding
- Protein Structure, Tertiary
- Solvents
- Thermodynamics