Recovering protein thermal stability using all-atom Hamiltonian replica-exchange simulations in explicit solvent

TitleRecovering protein thermal stability using all-atom Hamiltonian replica-exchange simulations in explicit solvent
Publication TypeJournal Article
Year of Publication2015
AuthorsStirnemann G, Sterpone F
JournalJ. Chem. Theo. Comput.
Volume11
Pagination5573–5577
ISSN15499626
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.

DOI10.1021/acs.jctc.5b00954
Citation Key2015|1677