Crystallographic studies play a major role in current efforts towards protein structure determination. However, despite recent advances in computational tools for molecular modeling and graphics, the task of constructing a protein model from crystallographic data remains complex and time-consuming, requiring extensive expert intervention. This paper describes an approach to automating the proce...

This new package will provide easy-to-use access to crystallographic structure solution, model building and structure analysis. It will be possible for any developer to integrate scientific software into the system.

The X-ray crystallographic structure of a truncated teixobactin analogue reveals hydrogen-bonding and hydrophobic interactions and a cavity that binds a chloride anion. Minimum inhibitory concentration (MIC) assays against Gram-positive bacteria correlate the observed structure with antibiotic activity.

In the crystal structure of the title compound, [Co(NCO)(2)(C(4)H(4)N(2))(2)](n), the Co(II) cation is coordinated by four N-bonded pyrazine ligands and two N-bonded cyanate anions in a slightly distorted octa-hedral geometry. The crystal structure consists of μ-N:N' pyrazine-bridged cobalt cyanate chains; these are further linked by additional μ-N:N'-bridging pyrazine ligands into layers, whic...

This paper presents a generalization of the Cooley-Tukey fast Fourier transform algorithm that respects group symmetries. The algorithm, when applied to a function invariant under a group of symmetries, fully exploits these symmetries to reduce both the number of arithmetic operations and the amount of memory used. The symmetries accommodated by the algorithm include all of the crystallographic...

An enantiotropic phase transition requires two polymorphs that are each thermodynamically stable over a range of temperatures and pressures, where variation of either will lead to a phase transition to the other polymorph. A series of phase transitions most often starts with a nominal Z’=1, non-twinned crystal structure that descends to lower symmetry stepwise by transforming to a lower symmetr...

The Key Laboratory of Bioorganic Phos (Ministry of Education), Department of C 100084, China. E-mail: [email protected] Beijing National Laboratory for Molecular Earth Materials Chemistry and Applic Computational Chemistry, College of Chem University, Beijing 100871, China † This work is dedicated to Professor Thom birthday. ‡ Electronic supplementary information (E crystal structure determinat...

We explore chaotic attractors with symmetries that are close to forbidden symmetries. In particular, attractors with planar crystallographic symmetry that contain an imperfect, but apparent, rotation that does not preserve the lattice of translations are constructed. This gives us a visual representation of patterns which have low symmetry type, but which contain additional, provocative structu...

Anisotropy in shales is becoming an important issue in exploration and reservoir geophysics. In this study, the crystallographic preferred orientation of clay platelets that contributes to elastic anisotropy was determined quantitatively by hard monochromatic X-ray synchrotron diffraction in two different shales from drillholes off the coast of Nigeria. To analyze complicated diffraction images...

A crystallographic homogenization procedure is introduced to the conventional static-explicit and dynamic-explicit finite element formulation to develop a multi scale – double scale – analysis code to predict the plastic strain induced texture evolution, yield loci and formability of sheet metal. The double-scale structure consists of a crystal aggregation – micro-structure and a macroscopic el...