PIM: phase integrated method for normal mode analysis of biomolecules in a crystalline environment.

ABSTRACT: In this study, a normal mode analysis, named phase integrated method (PIM), is developed for computing modes of biomolecules in a crystalline environment. PIM can calculate low-frequency modes on one or a few asymmetric units (AUs) and generate exact modes of a whole unit cell according to space group symmetry, while the translational symmetry between unit cells is maintained via the periodic boundary condition. Therefore, the method can dramatically reduce computational cost in mode calculation in the presence of crystal symmetry. PIM also has an option to map modes onto a single AU to form an orthonormalized mode set, which can be directly applied to normal-mode-based thermal parameter refinement in X-ray crystallography. The performance of PIM was tested on all 65 space groups available

SUBMITTER: Lu M 

PROVIDER: S-EPMC3594335 | biostudies-literature | 2013 Mar

REPOSITORIES: biostudies-literature