Virtual atomic and molecular data centre

The Virtual Atomic and Molecular Data Centre (VAMDC, http://www.vamdc.eu) is a European Union funded collaboration between groups involved in the generation, evaluation, and use of atomic and molecular data. VAMDC aims to build a secure, documented, flexible and interoperable e-science environment-based interface to existing atomic and molecular data. The project will cover establishing the core consortium, the development and deployment of the infrastructure and the development of interfaces to the existing atomic and molecular databases. It will also provide a forum for training potential users and dissemination of expertise worldwide. This review describes the scope of the VAMDC project; it provides a survey of the atomic and molecular data sets that will be included plus a discussion of how they will be integrated. Some applications of these data are also discussed.     

On the “function” and “lattice” definitions of a narrow operator

We prove that the function and lattice definitions of a narrow operator defined on a Köthe Banach space E on a finite atomless measure space \((\Omega , \Sigma , \mu )\) are equivalent if and only if the set of all simple functions is dense in E. This answers Problem 10.3 from Popov and Randrianantoanina (Narrow operators on function spaces and vector lattices, De Gruyter studies in mathematics 45, De Gruyter, Berlin, 2013).     

Ergodicity of non-equilibrium Glauber dynamics in continuum

We study asymptotic properties of the continuous Glauber dynamics with unbounded death and constant birth rates. In particular, an information about the location of the spectrum for the symbol of the Markov generator is obtained. The latter fact is used for the proof of the ergodicity of this process. We show that the speed of convergence to the equilibrium is exponential.     

Substitution of barium for strontium in hydroxovanadate structure

A possibility of substitution of barium for strontium in Sr₁₀(VO₄)₆(OH)₂ is studied by X-ray powder diffraction and IR spectroscopy. According to X-ray powder diffraction data, single-phase solid solutions Sr_{10 ? x} Ba _x (VO₄)₆(OH)₂ are formed with x = 0–2.5 with an increase in the unit cell parameters.     

Isomerization of free base porphyrin. Theoretical study

The photoinduced isomerization reaction of free base porphyrin molecule has been calculated using the DFT-B3LYP method combined with the 6-31G(d,p) basis set. To prove the accuracy of results, the 6-311G+(2p,2d) basis set was used. Two types of isomerization mechanisms were studied. It was found that the stepwise pathway of isomerization is the most appropriate. The geometric parameters of isomers and the transition structures of different multiplets are discussed. Zero-point energy and vibrational frequencies analysis are given.     

Projective functors for algebraic groups

We investigate the regular subquotient category introduced by Soergel in [W. Soergel, On the relation between intersection cohomology and representation theory in positive characteristic, J. Pure Appl. Algebra 152 (1–3) (2000) 311–335]. A detailed study of projective functors enables one to relate those categories for semi-simple algebraic group G and its subgroup schemata G_rT. As an application we derive some information about the characters of tilting modules for G.     

A challenging synthesis of new 1,3,4‐thiadiazole derivatives starting from 2‐acylamino‐3,3‐dichloroacrylonitriles

Available 2‐acylamino‐3,3‐dichloroacrylonitriles, when treated with hydrazine hydrate, provide 2‐alkyl‐ or 2‐aryl‐5‐hydrazino‐1,3‐oxazole‐4‐carbonitriles that readily add alkyl or aryl isothiocyanates and the adducts formed recyclize on heating. Finally, the synthesis results in 5‐alkyl(aryl)amino‐1,3,4‐thiadiazol‐2‐yl(acylamino)acetonitriles or the products of their further cyclization, 2‐(5‐amino‐1,3‐ oxazol‐2‐yl)‐1,3,4‐thiadiazole derivatives. The structures of the novel substituted 1,3,4‐thiadiazoles are corroborated spectroscopically as well as by X‐ray diffraction method. © 2004 Wiley Periodicals, Inc. Heteroatom Chem 15:454–458, 2004; Published online in Wiley InterScience (www.interscience.wiley.com). DOI 10.1002/hc.20041     

Insights into Modeling Approaches in Chemistry: Assessing Ligand-Protein Binding Thermodynamics Based on Rigid-Flexible Model Molecules

In the field of chemistry, model compounds find extensive use for investigating complex objects. One prime example of such object is the protein-ligand supramolecular interaction. Prediction the enthalpic and entropic contribution to the free energy associated with this process, as well as the structural and dynamic characteristics of protein-ligand complexes poses considerable challenges. This review exemplifies modeling approaches used to study protein-ligand binding (PLB) thermodynamics by employing pairs of conformationally constrained/flexible model molecules. Strategically designing the model molecules can reduce the number of variables that influence thermodynamic parameters. This enables scientists to gain deeper insights into the enthalpy and entropy of PLB, which is relevant for medicinal chemistry and drug design. The model studies reviewed here demonstrate that rigidifying ligands may induce compensating changes in the enthalpy and entropy of binding. Some “rules of thumb” have started to emerge on how to minimize entropy-enthalpy compensation and design efficient rigidified or flexible ligands.