Molecular structure of the lipoamide dehydrogenase domain of a surface antigen from Neisseria meningitidis
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The asymmetric molecule 4-[trans-2-(pyrid-4-yl-vinyl)] benzoic acid (PVBA) adsorbed on Cu(111) is characterized by scanning tunneling microscopy (STM) and density functional theory (DFT) to determine the influence of subsurface atomic layers on the adsorpt ...
Size effect in ferroelectrics is treated as a competition between the geometrical symmetry of the ferroelectric sample and its crystalline symmetry. Polarization rotation is shown to be a clear finite size effect that results from this competition, which c ...
The space-group symmetry of a crystal structure imposes a point-group symmetry on its diffraction pattern, giving rise to so-called symmetry-equivalent reflections. Instances in macromolecular crystallography are discussed in which the symmetry in reciproc ...
The comparable order of magnitude between interatomic distances in a crystal and the wavelength of X-rays make X-ray crystallography the ideal analytical tool to gain insight into the structure of crystalline material, including biomolecules. Nevertheless, ...
An equivalence relation on the tangent bundle of a manifold is defined in order to extend a structure (modulated or not) onto it. This extension affords a representation of a structure in any tangent space and that in another tangent space can easily be de ...
A general formalism for the maximal symmetrization and reduction of fields (MSRFs) is proposed and applied to wave functions in solid-state nanostructures. Its primary target is to provide an essential tool for the study and analysis of the electronic and ...
Protein powder diffraction is shown to be suitable for obtaining de novo solutions to the phase problem at low resolution via phasing methods such as the isomorphous replacement method. Two heavy-atom derivatives (a gadolinium derivative and a holmium deri ...
The low-temperature structure of 4-methylpyridine-N-oxide was previously determined in symmetry P4(1) [Damay et al. (2006), Acta Cryst. B62, 627-633]. Using a recently published symmetry-determination method it was found that the true symmetry of the struc ...
The mathematical facet of modern crystallography is essentially based on analytical geometry, linear algebra as well as group theory. This study endeavours to approach the geometry and symmetry of crystals using the tools furnished by differential geometry ...
The fermentation-respiration switch (FrsA) protein in Vibrio vulnificus was recently reported to catalyze the cofactor-independent decarboxylation of pyruvate. We now report quantum mechanical/molecular mechenical calculations that examine the energetics o ...
