Paper Citing NAMD - Abstract
Stirnemann, Guillaume; Sterpone, Fabio
Recovering Protein Thermal Stability Using All-Atom Hamiltonian Replica-Exchange Simulations in Explicit Solvent
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 11:5573-5577, DEC 2015
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.
