Ontology highlight
ABSTRACT:
SUBMITTER: Hensen U
PROVIDER: S-EPMC2826394 | biostudies-literature | 2010
REPOSITORIES: biostudies-literature
Hensen Ulf U Lange Oliver F OF Grubmüller Helmut H
PloS one 20100223 2
We develop a general minimally coupled subspace approach (MCSA) to compute absolute entropies of macromolecules, such as proteins, from computer generated canonical ensembles. Our approach overcomes limitations of current estimates such as the quasi-harmonic approximation which neglects non-linear and higher-order correlations as well as multi-minima characteristics of protein energy landscapes. Here, Full Correlation Analysis, adaptive kernel density estimation, and mutual information expansion ...[more]