High-throughput quantum-mechanics/molecular-mechanics (ONIOM) macromolecular crystallographic refinement with PHENIX/DivCon: the impact of mixed Hamiltonian methods on ligand and protein structure

Borbulevych, O.; Martin, R.I.; Westerhoff, L.M.

doi:10.1107/S2059798318012913

Acta Crystallographica Section D
Acta Crystallographica
Section D STRUCTURAL BIOLOGY

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Figure 6
Histogram of ligand-strain energy distributions for 141 ligand instances from 80 Astex structures refined with three methods: ONIOM, Region-QM and conventional.

STRUCTURAL
BIOLOGY

ISSN: 2059-7983

Volume 74| Part 11| November 2018| Pages 1063-1077

https://doi.org/10.1107/S2059798318012913

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