|Recovering protein thermal stability using all-atom Hamiltonian replica-exchange simulations in explicit solvent
|Year of Publication
|Stirnemann G, Sterpone F
|J. Chem. Theo. Comput.
The REST2 method is successfully applied to investigate the thermal stability of chignolin CLN025 and of Trp-cage. As opposed to temperature replica exchange, REST2 relies on the rescaling of the protein potential energy, which allows a smaller number of replicas. The shape of the stability curve reconstructed on the basis of the corresponding-state principle is in very good agreement with experimental data; for chignolin, the effect of mutations is also recovered.