Ontology highlight
ABSTRACT:
SUBMITTER: Nicolai A
PROVIDER: S-EPMC4676062 | biostudies-literature | 2015 Dec
REPOSITORIES: biostudies-literature
Nicolaï Adrien A Delarue Patrice P Senet Patrick P
Scientific reports 20151211
Protein dynamics is essential for proteins to function. Here we predicted the existence of rare, large nonlinear excitations, termed intrinsic localized modes (ILMs), of the main chain of proteins based on all-atom molecular dynamics simulations of two fast-folder proteins and of a rigid α/β protein at 300 K and at 380 K in solution. These nonlinear excitations arise from the anharmonicity of the protein dynamics. The ILMs were detected by computing the Shannon entropy of the protein main-chain ...[more]