Boon Chong Goh, Jodi A. Hadden, Rafael C. Bernardi, Abhishek Singharoy, Ryan
McGreevy, Till Rudack, C. Keith Cassidy, and Klaus Schulten.
Computational methodologies for real-space structural refinement of
large macromolecular complexes.
Annual Review of Biophysics, 45:253-278, 2016.
(PMC: PMC5526348)
GOH2015A
The rise of the computer as a powerful tool for model building and refinement
has revolutionized the field of structure determination for large
biomolecular systems. Despite the wide availability of robust experimental
methods capable of resolving structural details across a range
of spatiotemporal resolutions, computational hybrid methods have the
unique ability to integrate the diverse data from multi-modal techniques
like X-ray crystallography and electron microscopy into consistent,
fully-atomistic structures. Here, commonly employed strategies
for computational real-space structural refinement are reviewed, and
their specific applications are illustrated for several large macromolecular
complexes: ribosome, virus capsids, chemosensory array, and photosynthetic
chromatophore. The increasingly important role of computational
methods in large-scale structural refinement is discussed, along
with current and future challenges.
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