QM/MM X-ray refinement of zinc metalloenzymes.
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ABSTRACT:
SUBMITTER: Li X
PROVIDER: S-EPMC2843799 | biostudies-literature | 2010 May
REPOSITORIES: biostudies-literature
Publications
QM/MM X-ray refinement of zinc metalloenzymes.
Li Xue X Hayik Seth A SA Merz Kenneth M KM
Journal of inorganic biochemistry 20100107 5
Zinc metalloenzymes play an important role in biology. However, due to the limitation of molecular force field energy restraints used in X-ray refinement at medium or low resolutions, the precise geometry of the zinc coordination environment can be difficult to distinguish from ambiguous electron density maps. Due to the difficulties involved in defining accurate force fields for metal ions, the QM/MM (quantum-mechanical/molecular-mechanical) method provides an attractive and more general altern ...[more]
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