We have investigated to what extent molecular dynamics (MD) simulations can reproduce DNA sequence-specific features, given different electrostatic descriptions and different cell environments. For this purpose, we have carried out multiple unrestrained MD simulations of the DNA duplex d(CCAACGTTGG)2. With respect to the electrostatic descriptions, two different force fields are studied: a trad...

The substituted activator ions Eu(2+) in the β-Ca3(PO4)2-type structure, Ca9NaMg(PO4)7 compound, have been studied as emission centers, as well as structural probes. The crystal structure and crystallographic sites of Eu(2+) in Ca9NaMg(PO4)7 have been identified by Rietveld refinements, electron paramagnetic resonance (EPR) spectroscopy analysis and combined photoluminescence spectral analysis,...

Advances in our understanding of macromolecular structure come from experimental methods, such as X-ray crystallography, and also computational analysis of the growing number of atomic models obtained from such experiments. The later analyses have made it possible to develop powerful tools for structure prediction and optimization in the absence of experimental data. In recent years, a synergy ...

Cyclopentadienyl nickel com plexes [(C 5 H 2rBu3 -l,2 ,4)N i(M -C O ) ] 2 (1) and [(C 5 H/Pr4 )N i(//-C O ) ] 2 (2) have been synthesized from nickel tetracarbonyl and the corre­ sponding lithium cyclopentadienide, and [(C 5 /Pr5 )N i(//-C O ) ] 2 (3) has been obtained in high yield from nickel tetracarbonyl and the free pentaisopropylcyclopentadienyl radical. The crystal structure o f 1 shows ...

The crystal structures of highly-ordered Mg-Zn-Y long-period stacking-ordered (LPSO) phases with the 18R, 14H and 10H-type stacking sequences have been investigated by atomic-resolution scanning transmission electron microscopy (STEM) and transmission electron microscopy (Kishida et al., 2015) [1]. This data article provides supporting materials for the crystal structure analysis based on the c...

The title compound, [Ag(NO(3))(C(20)H(30)S(2))](n), was synthesized by the reaction of silver nitrate and 1,4-bis-(cyclo-hexyl-thio-meth-yl)benzene (bctmb) in acetonitrile. The coordination polymer exhibits a two-dimensional layer structure. The layers are wave-like and parallel to the crystallographic ac plane; Ag(I) ions are linked by the bctmb ligands and nitrate anions along the crystallogr...

Structure of a novel antibiotic, okilactomycin, was determined by a combination of spectroscopic and X-ray crystallographic studies. Okilactomycin has a unique structure containing 13-membered ring cyclized by carbon-carbon bond.