The XD Programming Package
Relativistic Scattering Factors
We are developing new methods to answer such
questions, using the equipment in our Buffalo laboratory, as well as
at the Advanced Light Source (APS Chicago, IL, USA) and at the Advanced Ring in
Tsukuba, Japan. The following pages will give information
on our recent publications, equipment in the laboratory and at the synchrotron
and on the members of our research group. For further information,
please feel free to
or e-mail us at any time.
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/Å3; 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.