The rational protein design algorithm DEZYMER was used to introduce the active site of nonheme iron superoxide dismutase (SOD) into the hydrophobic interior of the host protein, Escherichia coli thioredoxin (Trx), a protein that does not naturally contain a transition metal-binding site. Reconstitution of the designed protein, Trx-SOD, showed the incorporation of one high-affinity metal-binding...

We present photo-fragmentation electronic spectra of the simplest protonated aromatic molecules, protonated benzene and toluene, recorded under medium resolution conditions and compared with the photo-fragmentation spectrum of protonated pyridine. Despite the resolution and cold temperature achieved in the experiment, the electronic spectra of protonated benzene and toluene are structure-less, ...

Recently synthesized by the group of Sadler, the platinum(IV) diazido complexes [Pt(N(3))(2)(OH)(2)(L')(L'')] (L' and L'' are N-donor ligands) have potential to be used as photoactivatable metallodrugs in cancer chemotherapy. In the present study optimized structures and UV-Vis electronic spectra of trans,trans,trans- and cis,trans,cis-[Pt(N(3))(2)(OH)(2)(NH(3))(2)] (1t and 1c, respectively) as...

We report on a fully quantum chemical investigation of important structural and environmental effects on the site energies of chlorophyll pigments in green-plant light-harvesting complex II (LHC II). Among the tested factors are technical and structural aspects as well as effects of neighboring residues and exciton couplings in the chlorophyll network. By employing a subsystem time-dependent de...

Mixed ligand complexes of transition metal with 8-quinolinols and 5-Alkoxumethyl-8-quinolinol have been prepared. Structural, spectroscopic and thermal properties have been studied on the basis of infrared spectra, Mass spectra, NMR spectra, electronic spectra, and elemental analyses. Also their antibacterial activities against Gram – ve (Escherichia coli and Ps. Aeruginosa Bacillus subtilis) a...

We construct a natural continuous map from the triangular spectrum of a tensor triangulated category to the algebraic Zariski spectrum of the endomorphism ring of its unit object. We also consider graded and twisted versions of this construction. We prove that these maps are quite often surjective but far from injective in general. For instance, the stable homotopy category of finite spectra ha...

Design spectrum is known as an essential tool in earthquake engineering for calculation of maximum (design) responses in a structural system. Soil-structure interaction (SSI), as a phenomenon of coupling of responses of a structure and its underlying soil, was explored after introduction of design spectra and has not been taken into account in developing a design spectrum traditionally. To cons...

The ongoing quest to identify molecules in the interstellar medium by their electronic spectra in the visible region is reviewed. Identification of molecular absorption is described in the context of the elucidation of the carriers of the unidentified diffuse interstellar bands while molecular emission is discussed with reference to the unidentified Red Rectangle bands. The experimental techniq...

Graphene has shown great application potential as the host material for next-generation electronic devices. However, despite its intriguing properties, one of the biggest hurdles for graphene to be useful as an electronic material is the lack of an energy gap in its electronic spectra. This, for example, prevents the use of graphene in making transistors. Although several proposals have been ma...

In recent years, a significant number of novel metabolites with potent pharmacological properties (antioxidant, antitumor, anti-HIV etc.) have been discovered from the marine organisms. Kappaphycus alvarezii (Doty). Being an invasive in the Gulf of Mannar after 2000 AD, has high content of steroid, phenol etc., this work was the first report of its medical application. The present study investi...