Predicting Protein Functional Motions: an Old Recipe with a New Twist.

ABSTRACT: Large macromolecules, including proteins and their complexes, very often adopt multiple conformations. Some of them can be seen experimentally, for example with x-ray crystallography or cryo-electron microscopy. This structural heterogeneity is not occasional and is frequently linked with specific biological function. Thus, the accurate description of macromolecular conformational transitions is crucial for understanding fundamental mechanisms of life's machinery. We report on a real-time method to predict such transitions by extrapolating from instantaneous eigen motions, computed using the normal mode analysis, to a series of twists. We demonstrate the applicability of our approach to the prediction of a wide range of motions, including large collective opening-closing transitions and co

SUBMITTER: Grudinin S 

PROVIDER: S-EPMC7231898 | biostudies-literature | 2020 May

REPOSITORIES: biostudies-literature