Graphs are suitable for describing the structure of complex systems and graph transformations for modeling their dynamic evolution. We are interested in a particular representation of molecular complexes as graphs and of reaction patterns as graph transformations: • the behavior of a protein is given by its functional domains / sites on the surface • two proteins can interact by binding or chan...

ABSTRACT. The azo ligand obtained from the diazotization reaction of 2-aminobenzothiazole and 4-nitroaniline yielded a novel series complexes with Co(II), Ni(II), Cu(II), Zn(II) ions. were investigated using spectral techniques such as UV-Vis, FT-IR, 1H 13C NMR spectroscopic analyses, LC-MS atomic absorption spectrometry, electrical conductivity, magnetic susceptibility. molar ratio synthesized...

Emissive f-block coordination complexes constitute an important class of optical probes, with applications ranging from sensing of bioactive species, high throughput assays and screening protocols in vitro, to time-resolved imaging studies in cellulo or in vivo. The key chemistry issues to be addressed in complex design and characterisation are defined, with an emphasis on the use of emissive e...

: We present a fabrication process of low-cost superlattices and simulations related with the heat dissipation on them. The influence of the interfacial roughness on the thermal conductivity of semiconductor/semiconductor superlattices was studied by equilibrium and non-equilibrium molecular dynamics and on the Kapitza resistance of superlattice's interfaces by equilibrium molecular dynamics. T...

The geometric structures, electronic and molecular properties of the novel ionic paramagnetic ruthenium(III) complex-bis[1-butyl-2-(diphenylphosphanyl)-3-methylimidazolium]tetrachloridoruthenium(III) hexafluorophosphate, which was synthesized experimentally very recently, are investigated by means of first-principles calculations. The molecular structures consistent with the experiment were obt...

We present a numerical study of critical phenomena (including the Lue-Weinberg phenomenon) arising for gravitating monopoles in a global monopole spacetime. The equations of this model have been recently studied by Spinelly et al. in a domain of parameter space away from the critical points. PACS numbers: 04.20.Jb, 04.40.Nr, 14.80.Hv Typeset using REVTEX [email protected] Betti.Hartmann@du...

The objective of this study was the development of a gene/protein interaction network for primary myelofibrosis based on gene expression, and the enrichment analysis of KEGG pathways underlying the molecular complexes in this network. To achieve this, genes involved in primary myelofibrosis were selected from the OMIM database. A gene/protein interaction network for primary myelofibrosis was ob...

The structural, electronic, molecular and thermochemical properties of hypothetical [Tp(CO)2Mo≡C-Ph)]2+ (1) [Tp = hydridotris(pyrazolyl) borate] [L(CO)2Mo≡C-Ph)]+ (2) [L=hydrido 2-phenoxybis(pyrazolyl) carbyne complexes were investigated by quantum chemical calculations. optimized at B3LYP/LANL2DZ/6-31G(d) level. Structural parameters, vibration spectra, electronic spectra NMR computationally o...

Systems Ontologies Proteins Structures Beginner 0.5 hour This quick tour provides a brief introduction to EMBL-EBI's Complex Portal: a manually curated, encyclopedic resource of macromolecular complexes from a number of key model organisms. Basic understanding of the Complex Portal and how it can help you to find macromolecular complexes of interest Know how to submit curation requests for comp...