Quantum Chemistry Can Locally Improve Protein Crystal Structures

Journal of the American Chemical Society

Volumn 125, Issue 47, 2003, Pages 14232-14233

  Ryde, Ulf ^a   Nilsson, Kristina ^a  

^a LUND UNIVERSITY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

ARTICLE; CALCULATION; CHEMICAL BOND; CHEMICAL STRUCTURE; CRYSTAL STRUCTURE; DENSITY; PROTEIN STRUCTURE; QUANTUM CHEMISTRY; QUANTUM MECHANICS; THEORETICAL MODEL; X RAY CRYSTALLOGRAPHY;

CRYSTALLOGRAPHY, X-RAY; CYTOCHROME C GROUP; PROTEINS; QUANTUM THEORY; SOFTWARE; THERMODYNAMICS;

EID: 0344012221     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja0365328     Document Type: Article

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22. 5 Thus, there were junctions in the His and Met ligands and either two junctions in the Cys residues or eight junctions in the porphyrin side chains. In the latter case, the side chains were described by the standard CNS force field.
23. Although the force field used in the original refinement is not available, it is likely that the reason for this large change is that the force field was not appropriately modified for the Cys substitution and desaturation.
24. 23 but it gave a slightly worse result and was not significantly faster.
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