Automated ligand placement and refinement with a combined force field and shape potential

Wlodek, S.; Skillman, A.G.; Nicholls, A.

doi:10.1107/S0907444906016076

Acta Crystallographica Section D
Acta Crystallographica
Section D BIOLOGICAL CRYSTALLOGRAPHY

IUCr IT WDC

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Figure 7
PDB (left) and adiabatically refined structures of the adenine dinucleotide molecule (nicotinic acid adenine dinucleotide) with complete MMFF94 potential (right) and with excluded Coulombic terms (middle). The image of the PDB structure also shows a planar coordination for the three O atoms in the PO₄ group (see text).

BIOLOGICAL
CRYSTALLOGRAPHY

ISSN: 1399-0047

Volume 62| Part 7| June 2006| Pages 741-749

doi:10.1107/S0907444906016076

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