Crystallography at SUNY Buffalo
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Relativistic Scattering Factors

Relativistic Scattering Factors for Ions

Analytical Fit to Relativistic Scattering Factors

Analytical Fit to Relativistic Scattering Factors for Ions

Analytical Wave Functions for Relativistic Atoms

 

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Metal Nitrosyl Work

 
 
 

Below: Bonding effects on the charge density in a protein molecule constructed from the University at Buffalo Databank (UBDB) of transferable atoms:  Left: the deformation density in the polypeptide bond between Gly210 and Phe211 in the syntenin PDZ2 domain. Right: the imidazole ring of His208 with ND1 nitrogen protonated. Contour levels at 0.05 e/3; positive contours, blue, negative contours, red, and zero contour, black.  From: Paulina Dominiak, Anatoliy Volkov, Xue Li, Marc Messerschmidt, and Philip Coppens,  Journal of Chemical Theory and Computation, 2006.