Magnetic dipole and electric quadrupole responses of elliptic quantum dots in magnetic fields

The magnetic dipole (M1) and electric quadupole (E2) responses of two-dimensional quantum dots with an elliptic shape are theoretically investigated as a function of the dot deformation and applied static magnetic field. Neglecting the electron-electron interaction we obtain analytical results which indicate the existence of four characteristic modes, with different B-dispersion of their energies and associated strengths. Interaction effects are numerically studied within the time-dependent local-spin-density and Hartree approximations, assessing the validity of the non-interacting picture. Received 29 November 2001 Published online 6 June 2002     

Density functional calculations for shell closures in Mg clusters

Motivated by recent measurements on Mg clusters we discuss the electronic structure and shell closures of these type of systems in the framework of self-consistent mean fields derived from density-functional theory. The ionic background is treated at different levels of refinement: spherical jellium model, and the spherically-averaged-pseudo-potential scheme (SAPS) with local as well as non-local pseudo-potentials. The ionic positions in SAPS are optimized using a Metropolis simulated annealing. It is shown that the details of ionic background influence sensitively the electronic levels sequence near the Fermi energy. In particular, the non-local effects from the pseudo-potential change the relations between states with high and with low angular momentum. Some of these effects go into the right direction towards experiment. Received 3 July 2001 and Received in final form 29 October 2001     

System Dynamics Modelling for Residential Energy Efficiency Analysis and Management

A System Dynamics model to simulate the substitution of installed household appliances by more efficient ones is presented. The model allows the construction of scenarios and also the analyses of several other issues such as: alternatives for technology penetration, electricity consumption growth, gas consumption growth and effects of pricing policies on various energy demands. The proposed methodology has been applied to assist the decision process in relation to gas penetration policies. The model also supports policy making on energy efficiency and it allows the calculation of total energy savings under different scenarios. Furthermore, government underpricing policies on tariffs and appliance acquisition (longer loan terms, lower interest rates and grace periods) may also be analysed.     

The transmission of meningococcal infection: a mathematical study

The most common type of bacterial meningitis in the developed countries is caused by Neisseria meningitidis bacteria, which cause meningococcal meningitis. Case fatality rate can be between 3% and 10% in developed countries and as high as 20% in African countries. During epidemics in sub-Saharan countries, the so-called meningitis belt, the case fatality rate can peak to 70% or higher. Some people who have bacterial meningitis experience some form of after effects: epilepsy, damaged eyesight, hearing loss, brain damage. There is no immunity after infection. Approximately on average 10% of the population at any time carry the germs for days, weeks, or months. Carriers can infect other individuals by close contacts, even though they do not become ill themselves. An age-structured mathematical model is formulated that enables the understanding of the dynamics of the infection transmission. The model is used to study the conditions for the stability of the disease-free steady state (which imply extinction of the disease) and the existence of an endemic state (which leads to persistence of the disease in the population). The results of the model are applied to identify the contribution of the carriers to the transmission of the disease. Final epidemiological conclusions are given.     

Organocatalytic,Asymmetric Eliminative [4+2] Cycloaddition of Allylidene Malononitriles with Enals: Rapid Entry to Cyclohexadiene‐Embedding Linear and Angular Polycycles

A direct aminocatalytic synthesis has been developed for the chemo‐, regio‐, diastereo‐, and enantioselective construction of densely substituted polycyclic carbaldehydes containing fused cyclohexadiene rings. The chemistry utilizes, for the first time, remotely enolizable π‐extended allylidenemalononitriles as electron‐rich 1,3‐diene precursors in a direct eliminative [4+2] cycloaddition with both aromatic and aliphatic α,β‐unsaturated aldehydes. The generality of the process is demonstrated by approaching 6,6‐, 5,6‐, 7,6‐, 6,6,6‐, and 6,5,6‐fused ring systems, as well as biorelevant steroid‐like 6,6,6,6,5‐ and 6,6,6,5,6‐rings. A stepwise reaction mechanism for the key [4+2] addition is proposed as a domino bis‐vinylogous Michael/Michael/retro‐Michael reaction cascade. The utility of the malononitrile moiety as traceless activating group of the dicyano nucleophilic substrates is demonstrated.     

Opening the Pandora's jar of molecule‐to‐material conversion in chemical vapor deposition: Insights from theory

First‐principles modeling can be a powerful tool for the understanding and optimization of bottom‐up processes for nanomaterials fabrication, such as chemical vapor deposition (CVD), a key technology for the development of advanced systems and devices. Molecule‐to‐material conversion by CVD involves complex chemical phenomena, which are often obscure and still largely unexplored. A proper modeling would require high level of accuracy, large sized models and should include both temperature effects and statistical sampling of reactive events. By presenting a few selected examples, this perspective surveys such problems and discusses currently available approaches for their solution. Possible strategies for future advances in the field are also highlighted. © 2013 Wiley Periodicals, Inc.     

Blue fluorescent dye-protein complexes based on fluorogenic cyanine dyes and single chain antibody fragments

Fluoromodules are complexes formed upon the noncovalent binding of a fluorogenic dye to its cognate biomolecular partner, which significantly enhances the fluorescence quantum yield of the dye. Previously, several single-chain, variable fragment (scFv) antibodies were selected from a yeast cell surface-displayed library that activated fluorescence from a family of unsymmetrical cyanine dyes covering much of the visible and near-IR spectrum. The current work expands our repertoire of genetically encodable scFv-dye pairs by selecting and characterizing a group of scFvs that activate fluorogenic violet-absorbing, blue-fluorescing cyanine dyes, based on oxazole and thiazole heterocycles. The dye binds to both yeast cell surface-displayed and soluble scFvs with low nanomolar K(d) values. These dye-protein fluoromodules exhibit high quantum yields, approaching unity for the brightest system. The promiscuity of these scFvs with other fluorogenic cyanine dyes was also examined. Fluorescence microscopy demonstrates that the yeast cell surface-displayed scFvs can be used for multicolor imaging. The prevalence of 405 nm lasers on confocal imaging and flow cytometry systems make these new reagents potentially valuable for cell biological studies.     

Potent "clicked" MMP2 inhibitors: synthesis, molecular modeling and biological exploration

A new series of MMP2 inhibitors is described, following a fragment-based drug design approach. One fragment containing an azide group and a well known hydroxamate Zinc Binding Group in a α-sulfone, α-tetrahydropyrane scaffold, has been synthesized. Water-LOGSY, STD and competition-STD experiments indicate that this fragment binds to the active site of the enzyme. A click chemistry reaction was used to connect the azide to lipophilic alkynes selected to interact selectively with the S1' subunit of MMP2, as shown by docking and molecular dynamic experiments of the designed compounds. The most potent compounds 18 and 19 displayed an IC(50) of 1.4 and 0.3 nM against MMP2 respectively, and showed negligible activity towards MMP1 and MMP7, two metalloproteinases which have a shallow S1' subsite. Compound 18 also showed a promising selectivity profile against some antitarget metalloproteinases, such as MMP8, and considerably less activity against MMP14 (IC(50) = 65 nM), and MMP9 (IC(50) = 98 nM), other MMPs characterized by having a deep S1' pocket and, therefore, more similar to MMP2.