Markov state models provide insights into dynamic modulation of protein function.

ABSTRACT: CONSPECTUS: Protein function is inextricably linked to protein dynamics. As we move from a static structural picture to a dynamic ensemble view of protein structure and function, novel computational paradigms are required for observing and understanding conformational dynamics of proteins and its functional implications. In principle, molecular dynamics simulations can provide the time evolution of atomistic models of proteins, but the long time scales associated with functional dynamics make it difficult to observe rare dynamical transitions. The issue of extracting essential functional components of protein dynamics from noisy simulation data presents another set of challenges in obtaining an unbiased understanding of protein motions. Therefore, a methodology that provides a statistical

SUBMITTER: Shukla D 

PROVIDER: S-EPMC4333613 | biostudies-literature | 2015 Feb

REPOSITORIES: biostudies-literature