Ontology highlight
ABSTRACT:
SUBMITTER: Bo L
PROVIDER: S-EPMC9088802 | biostudies-literature | 2022 Apr
REPOSITORIES: biostudies-literature
Bò Leonardo L Milanetti Edoardo E Chen Cheng Giuseppe CG Ruocco Giancarlo G Amadei Andrea A D'Abramo Marco M
ACS omega 20220412 16
We characterize the folding-unfolding thermodynamics of two mutants of the miniprotein Trp-cage by combining extended molecular dynamics simulations and an advanced statistical-mechanical-based approach. From a set of molecular dynamics simulations in an explicit solvent performed along a reference isobar, we evaluated the structural and thermodynamic behaviors of a mesophilic and a thermophilic mutant of the Trp-cage and their temperature dependence. In the case of the thermophilic mutant, comp ...[more]