Characterizing protein motions from structure.

ABSTRACT: To clarify the extent structure plays in determining protein dynamics, a comparative study is made using three models that characterize native state dynamics of single domain proteins starting from known structures taken from four distinct SCOP classifications. A geometrical simulation using the framework rigidity optimized dynamics algorithm (FRODA) based on rigid cluster decomposition is compared to the commonly employed elastic network model (specifically the Anisotropic Network Model ANM) and molecular dynamics (MD) simulation. The essential dynamics are quantified by a mode subspace constructed from ANM and a principal component analysis (PCA) on FRODA and MD trajectories. Aggregate conformational ensembles are constructed to provide a basis for quantitative comparisons between FRODA

SUBMITTER: David CC 

PROVIDER: S-EPMC4667955 | biostudies-literature | 2011 Nov

REPOSITORIES: biostudies-literature