All-atom protein-folding simulations in generalized-ensembles
Alves, Nelson A., Yong, Peng, Hansmann, Ulrich H.E.
Brazilian Journal of Physics
DATA DE PUBLICAÇÃO
We review the generalized-ensemble approach to protein studies. Focusing on the problem of secondary structure formation, we show that these sophisticated techniques allow efficient simulations of all-atom protein models and may lead to a deeper understanding of the folding mechanism in proteins.
- Dual folding pathways of an α∕β protein from all-atom ab initio folding simulations
- Constructing, verifying, and dissecting the folding transition state of chymotrypsin inhibitor 2 with all-atom simulations
- A structure-based method for derivation of all-atom potentials for protein folding
- The ensemble folding kinetics of protein G from an all-atom Monte Carlo simulation
- A Free-Energy Approach for All-Atom Protein Simulation