Improved chemistry restraints for crystallographic refinement by integrating the Amber force field into Phenix

Moriarty, N.W.; Janowski, P.A.; Swails, J.M.; Nguyen, H.; Richardson, J.S.; Case, D.A.; Adams, P.D.

doi:10.1107/S2059798319015134

Acta Crystallographica Section D
Acta Crystallographica
Section D STRUCTURAL BIOLOGY

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Figure 11
CDL/E&H versus Amber improvements in steric contacts for the helix-cap in PDB entry 3g8L, quantified by all-atom contact dot or spike counts measured in Mage (Richardson & Richardson, 2001

), normalized relative to the counts in the deposited structure with PDB code 3g8L. Amber changes farthest, in the right direction, for all four contact types.

STRUCTURAL
BIOLOGY

ISSN: 2059-7983

Volume 76| Part 1| January 2020| Pages 51-62

https://doi.org/10.1107/S2059798319015134

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