Computer-based engineering of thermostabilized antibody fragments

We used the molecular modeling program Rosetta to identify clusters of amino acid substitutions in antibody fragments (scFvs and scAbs) that improve global protein stability and resistance to thermal deactivation. Using this methodology, we increased the melting temperature (T_m) and resistance to heat treatment of an antibody fragment that binds to the Clostridium botulinum hemagglutinin protein (anti-HA33). Two designed antibody fragment variants with two amino acid replacement clusters, designed to stabilize local regions, were shown to have both higher T_m compared to the parental scFv and importantly to retain full antigen binding activity after 2 hr of incubation at 70°C. The crystal structure of one thermostabilized scFv variants was solved at 1.6 Å and shown to be in close agreement with the RosettaAntibody model prediction.     

Microwave Sol–Gel Synthesis of CaGd2(MoO4)4:Er3+/Yb3+ Phosphors and Their Upconversion Photoluminescence Properties

CaGd₂(MoO₄)₄:Er³⁺/Yb³⁺ phosphors with the doping concentrations of Er³⁺ and Yb³⁺ (x = Er³⁺ + Yb³⁺, Er³⁺ = 0.05, 0.1, 0.2, and Yb³⁺ = 0.2, 0.45) have been successfully synthesized by the microwave sol–gel method, and the crystal structure refinement and upconversion photoluminescence properties have been investigated. The synthesized particles, being formed after heat‐treatment at 900°C for 16 h, showed a well‐crystallized morphology. Under the excitation at 980 nm, CaGd₂(MoO₄)₄:Er³⁺/Yb³⁺ particles exhibited strong 525 and 550‐nm emission bands in the green region and a weak 655‐nm emission band in the red region. The Raman spectrum of undoped CaGd₂(MoO₄)₄ revealed about 15 narrow lines. The strongest band observed at 903 cm^?1 was assigned to the ν₁ symmetric stretching vibration of MoO₄ tetrahedrons. The spectra of the samples doped with Er and Yb obtained under 514.5 nm excitation were dominated by Er³⁺ luminescence preventing the recording Raman spectra of these samples. Concentration quenching of the erbium luminescence at ²H_11/2→⁴I_15/2 and ⁴S_3/2→⁴I_15/2 transitions in the CaGd₂(MoO₄)₄:Er³⁺/Yb³⁺ crystal structure was established to be approximately at the 10 at.% doping level.     

3GPP LTE‐Assisted Wi‐Fi‐Direct: Trial Implementation of Live D2D Technology

This paper is a first‐hand summary on our comprehensive live trial of cellular‐assisted device‐to‐device (D2D) communications currently being ratified by the standards community for next‐generation mobile broadband networks. In our test implementation, we employ a full‐featured 3GPP LTE network deployment and augment it with all necessary support to provide real‐time D2D connectivity over emerging Wi‐Fi‐Direct (WFD) technology. As a result, our LTE‐assisted WFD D2D system enjoys the required flexibility while meeting the existing standards in every feasible detail. Further, this paper provides an account on the extensive measurement campaign conducted with our implementation. The resulting real‐world measurements from this campaign quantify the numerical effects of D2D functionality on the resultant system performance. Consequently, they shed light on the general applicability of LTE‐assisted WFD solutions and associated operational ranges.     

丛式井平台设计及井丛分组优化

改进并测试了包含30多个钻井工程参数的技术-经济模型,通过新开发的计算机程序列出平台上的井丛分组方式并计算其技术经济效益。针对含24口初始产油量不同的井的平台,研究分析了7种钻井方案,得出了3种折现率和5种产油量递减率条件下净现值(NPV)最优的分组方式。研究表明,针对井丛井数不等的井平台,可能只需对现有设计进行轻微调整(改变几个井丛的布局)就能得到最大净现值;相对净现值增幅与净现值的绝对值成反比;相比常规项目中具有相等井数的井丛,采用井丛井数不等的分组方式可以使NPV增幅达到1%,页岩地层开发项目NPV增幅可达2%或更多,边际油田项目增幅高达45%。图9表4参18     

Estimation of water balance over catchment areas taking into account the heterogeneity of their landscape conditions

The landscape conditions for forming the water balance and runoff from catchment areas can change considerably under the pressure of natural and anthropogenic factors. The role of hydromorphic transformation of landscapes is important for most of the Ob basin; it results in the paludification of the area. The specific parameter n is used in calculating water balance according to Mezentsev’s method of hydro-climatic calculations to take account of landscape conditions. We suggest determining this parameter’s value by geomorphological features of the landscapes using GIS tools.     

Combined Experimental and Computational Methods Reveal the Evolution of Buried Interfaces during Synthesis of Ferroelectric Thin Films

Understanding interfaces between dissimilar materials is crucial to the development of modern technologies, for example, semiconductor–dielectric and thermoelectric–semiconductor interfaces in emerging electronic devices. However, the structural characterization of buried interfaces is challenging because many measurement techniques are surface sensitive by design. When interested in interface evolution during synthesis, the experimental challenges multiply and often necessitate in situ techniques. For solution‐derived lead zirconate titanate (PZT) ferroelectric thin films, the evolution of buried interfaces during synthesis (including dielectric–metal and metal–metal) is thought to dramatically influence the resultant dielectric and ferroelectric properties. In the present work, multiple experimental and computational methods are combined to characterize interface evolution during synthesis of ferroelectric PZT films on platinized Si wafers—including in situ X‐ray diffraction during thermal treatment, aberration‐corrected scanning transmission electron microscopy of samples quenched from various synthesis states, and calculations using density functional theory. Substantial interactions at buried interfaces in the PZT/Pt/Ti/SiO _x /Si heterostructure are observed and discussed relative to their role(s) in the synthesis process. The results prove that perovskite PZT nucleates directly from the platinum (111)‐oriented bottom electrode and reveal the roles of Pb and O diffusion and intermetallic Pt₃Pb and Pt₃Ti phases.     

Cluster Size and Shape Effect on the Electronic Structure of the Hubbard Model Within the Norm-Conserving Cluster Perturbation Theory

Within a new norm-conserving approach to the cluster perturbation theory (CPT) for the 2d Hubbard model we study the effect of the cluster size and shape on the electronic structure. We have compared two type of clusters, 4-cluster (2×2) and 5-cluster (cruciform of 5 atoms). With 4-cluster we can treat exactly the first and second neighbours correlations, C ₁ and C ₂. With 5-cluster the third neighbour correlations C ₃ are also treated exactly. The band structure in the CPT with 4- and 5-clusters differs remarkably. The quasiparticle spectral weight map for 5-clusters is very similar to the Quantum Monte Carlo (QMC) and the variational CPT data. With increasing doping, small hole Fermi surface transforms into conventional Fermi-liquid type large Fermi surface through Lifshitz quantum phase transitions.     

Moving toward more perfect unions: Daily and long-term consequences of approach and avoidance goals in romantic relationships.

In 2 daily experience studies and a laboratory study, the authors test predictions from approach-avoidance motivational theory to understand how dating couples can maintain feelings of relationship satisfaction in their daily lives and over the course of time. Approach goals were associated with increased relationship satisfaction on a daily basis and over time, particularly when both partners were high in approach goals. Avoidance goals were associated with decreases in relationship satisfaction over time, and people were particularly dissatisfied when they were involved with a partner with high avoidance goals. People high in approach goals and their partners were rated as relatively more satisfied and responsive to a partner's needs by outside observers in the lab, whereas people with high avoidance goals and their partners were rated as less satisfied and responsive. Positive emotions mediated the link between approach goals and daily satisfaction in both studies, and responsiveness to the partner's needs was an additional behavioral mechanism in Study 2. Implications of these findings for approach-avoidance motivational theory and for the maintenance of satisfying relationships over time are discussed. (PsycINFO Database Record (c) 2010 APA, all rights reserved)