Low-Frequency Harmonic Perturbations Drive Protein Conformational Changes.

ABSTRACT: Protein dynamics has been investigated since almost half a century, as it is believed to constitute the fundamental connection between structure and function. Elastic network models (ENMs) have been widely used to predict protein dynamics, flexibility and the biological mechanism, from which remarkable results have been found regarding the prediction of protein conformational changes. Starting from the knowledge of the reference structure only, these conformational changes have been usually predicted either by looking at the individual mode shapes of vibrations (i.e., by considering the free vibrations of the ENM) or by applying static perturbations to the protein network (i.e., by considering a linear response theory). In this paper, we put together the two previous approaches and evaluat

SUBMITTER: Scaramozzino D 

PROVIDER: S-EPMC8508695 | biostudies-literature | 2021 Sep

REPOSITORIES: biostudies-literature