@article {2015|1677, title = {Recovering protein thermal stability using all-atom Hamiltonian replica-exchange simulations in explicit solvent}, journal = {J. Chem. Theo. Comput.}, volume = {11}, year = {2015}, pages = {5573{\textendash}5577}, abstract = {

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.

}, issn = {15499626}, doi = {10.1021/acs.jctc.5b00954}, author = {Guillaume Stirnemann and Fabio Sterpone} }