Finite difference k.p modeling of type II MQWs

Non-common atom interface effects for InAs/GaSb type II superlattices and their implementation in a finite difference k.p model are discussed in this paper. We demonstrate that the additional term added to the Hamiltonian as a result of this perturbation is not compatible with the commonly used block-diagonalization scheme and show some of the limitations associated with using only the transition bandgap to fit the strength of the interface interaction.     

Comparison of flow and batch polymerization processes for production of vinyl ether terpolymers for use in the delivery of siRNA

Synthetic polymers represent a modifiable class of materials that can serve as adjuvants to address challenges in numerous biomedical and medicinal chemistry applications including the delivery of siRNA. Polymer‐based therapeutics offer unique challenges in both synthesis and characterization as compared to small molecule therapeutics. The ability to control the structure of the polymer is critical in creating a therapeutic. Reported herein, are batch and flow polymerization processes to produce amphiphilic terpolymers through a Lewis acid BF₃OEt₂‐catalyzed polymerization. These processes focus on controlling reaction variables, which affect polymer structure in this rapid, exothermic, nonliving cationic polymerization. In addition to analytical characterization of the polymers, the in vivo activity of the polymer‐siRNA conjugates is also highlighted—demonstrating that the method of synthesis does affect the in vivo activity of the resulting polymer conjugate. © 2014 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2014 , 52, 1119–1129     

Blinded predictions of standard binding free energies: lessons learned from the SAMPL6 challenge

In the context of the SAMPL6 challenges, series of blinded predictions of standard binding free energies were made with the SOMD software for a dataset of 27 host–guest systems featuring two octa-acids hosts (OA and TEMOA) and a cucurbituril ring (CB8) host. Three different models were used, ModelA computes the free energy of binding based on a double annihilation technique; ModelB additionally takes into account long-range dispersion and standard state corrections; ModelC additionally introduces an empirical correction term derived from a regression analysis of SAMPL5 predictions previously made with SOMD. The performance of each model was evaluated with two different setups; buffer explicitly matches the ionic strength from the binding assays, whereas no-buffer merely neutralizes the host–guest net charge with counter-ions. ModelC/no-buffer shows the lowest mean-unsigned error for the overall dataset (MUE 1.29?<?1.39?<?1.50 kcal mol^?1, 95% CI), while explicit modelling of the buffer improves significantly results for the CB8 host only. Correlation with experimental data ranges from excellent for the host TEMOA (R² 0.91?<?0.94?<?0.96), to poor for CB8 (R² 0.04?<?0.12?<?0.23). Further investigations indicate a pronounced dependence of the binding free energies on the modelled ionic strength, and variable reproducibility of the binding free energies between different simulation packages.     

A Stable Quasi‐Solid‐State Sodium–Sulfur Battery

Ambient‐temperature sodium–sulfur (Na–S) batteries are considered a promising energy storage system due to their high theoretical energy density and low costs. However, great challenges remain in achieving a high rechargeable capacity and long cycle life. Herein we report a stable quasi‐solid‐state Na‐S battery enabled by a poly(S‐pentaerythritol tetraacrylate (PETEA))‐based cathode and a (PETEA‐tris[2‐(acryloyloxy)ethyl] isocyanurate (THEICTA))‐based gel polymer electrolyte. The polymeric sulfur electrode strongly anchors sulfur through chemical binding and inhibits the shuttle effect. Meanwhile, the in situ formed polymer electrolyte with high ionic conductivity and enhanced safety successfully stabilizes the Na anode/electrolyte interface, and simultaneously immobilizes soluble Na polysulfides. The as‐developed quasi‐solid‐state Na‐S cells exhibit a high reversible capacity of 877 mA h g^?1 at 0.1 C and an extended cycling stability.     

Peptide‐Guided Assembly of Repeat Protein Fragments

Herein, we present the peptide‐guided assembly of complementary fragments of designed armadillo repeat proteins (dArmRPs) to create proteins that bind peptides not only with high affinity but also with good selectivity. We recently demonstrated that complementary N‐ and C‐terminal fragments of dArmRPs form high‐affinity complexes that resemble the structure of the full‐length protein, and that these complexes bind their target peptides. We now demonstrate that dArmRPs can be split such that the fragments assemble only in the presence of a templating peptide, and that fragment mixtures enrich the combination with the highest affinity for this peptide. The enriched fragment combination discriminates single amino acid variations in the target peptide with high specificity. Our results suggest novel opportunities for the generation of new peptide binders by selection from dArmRP fragment mixtures.     

Generalized Cohomologies and the Physical Subspace of the SU(2) WZNW Model

The zero modes of the monodromy extended SU(2) WZNW model give rise to a gauge theory with a finite-dimensional state space. A generalized BRS operator A such that being the height of the current algebra representation) acts in -dimensional indefinite metric space of quantum group invariant vectors. The generalized cohomologies Ker are 1-dimensional. Their direct sum spans the physical subquotient of .     

Ensembles sur lesquels les polynômes sont déterminés par leur image

Let be a non-empty subset of the complex plane , and , two complex polynomials. If and having the same image on implies , we say that is a generalized unicity set (for polynomials). We construct in this paper a subset of such that and are generalized unicity sets, and we give an example of a generalized unicity set which is open, connected and unbounded.

RÉSUMÉ. Soit un sous-ensemble non vide du plan complexe , et , deux fonctions polynômes à coefficients complexes. Si l'égalité entraîne , on dira que est un ensemble d'unicité généralisée (pour les polynômes). On construit dans cet article un sous-ensemble de tel que et sont d'unicité généralisée, et on donne aussi l'exemple d'un ensemble d'unicité généralisée qui est ouvert, connexe et non borné.

     

An improved approximation ratio for the minimum latency problem

Given a tour visitingn points in a metric space, thelatency of one of these pointsp is the distance traveled in the tour before reachingp. Theminimum latency problem (MLP) asks for a tour passing throughn given points for which the total latency of then points is minimum; in effect, we are seeking the tour with minimum average arrival time. This problem has been studied in the operations research literature, where it has also been termed the delivery-man problem and the traveling repairman problem. The approximability of the MLP was first considered by Sahni and Gonzalez in 1976; however, unlike the classical traveling salesman problem (TSP), it is not easy to give any constant-factor approximation algorithm for the MLP. Recently, Blum et al. (A. Blum, P. Chalasani, D. Coppersimith, W. Pulleyblank, P. Raghavan, M. Sudan, Proceedings of the 26th ACM Symposium on the Theory of Computing, 1994, pp. 163–171) gave the first such algorithm, obtaining an approximation ratio of 144. In this work, we develop an algorithm which improves this ratio to 21.55; moreover, combining our algorithm with a recent result of Garg (N. Garg, Proceedings of the 37th IEEE Symposium on Foundations of Computer Science, 1996, pp. 302–309) provides an approximation ratio of 10.78. The development of our algorithm involves a number of techniques that seem to be of interest from the perspective of the TSP and its variants more generally. © 1998 The Mathematical Programming Society, Inc. Published by Elsevier Science B.V.Supported by NSF contract 9302476-CCR and an NEC research grant.Author supported by an ONR Graduate Fellowship.     

Einen Universalapparat

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