Focused functional dynamics of supramolecules by use of a mixed-resolution elastic network model.

ABSTRACT: The mixed-resolution elastic network model was introduced previously for computing the motions of a structure, which is described at different levels of detail in different parts, for example, with atomistic and residue-level regions. This method has proved to be an efficient tool to explore the collective dynamics of proteins with some atomistic details, which would be difficult to obtain with either conventional full-atom approaches or fully coarse-grained models. Understanding function often requires atomic detail, but not necessarily for the entire structure. In this study, the calculation of the interaction forces between different resolution regions for the hierarchical levels of coarse-graining is further elaborated on in the new approach by considering explicitly the atomic contact

SUBMITTER: Kurkcuoglu O 

PROVIDER: S-EPMC2726304 | biostudies-literature | 2009 Aug

REPOSITORIES: biostudies-literature