Alternate protein frameworks for molecular recognition.

In an effort to determine whether proteins with structures other than the immunoglobulin fold can be used to mimic the ligand binding properties of antibodies, we generated a library from the four-helix bundle protein cytochrome b562 in which the two loops were randomized. Panning of this library against the bovine serum albumin (BSA) conjugate of N-methyl-p-nitrobenzylamine derivative 1 by phage display methods yielded cytochromes in which residues Trp-20, Arg-21, and Ser-22 in loop A and Arg-83 and Trp-84 in loop B were conserved. The individual mutants, which fold into native-like structure, bind selectively to the BSA-1 conjugate with micromolar dissociation constants (Kd), in comparison to a monoclonal antibody that binds selectively to 1 with a Kd of 290 nM. These and other antibody-like receptors may prove useful as therapeutic agents or as reagents for both intra- and extracellular studies.

Broadening the Scope of Ethnic Identity: A Social Sustainability Solution for Pan African Communities through Ethnically Relevant Educational Programming

This conceptual study explores ethnic identity development theory in order to argue that ethnic identity development education is a means of developing broad senses of community in the African Diaspora that expand beyond a tribal, local, familial level. This study suggests that the broadening of community understanding would contribute to establishing social sustainability on regional, national and international levels within the Pan African community. Establishing such social sustainability would have direct effects on the areas of economic and environmental sustainability. One of the goals of this project is to offer suggestions for ethnically relevant education that can develop social sustainability in several places throughout the Diaspora, such as in Nigeria where ethnic conflicts are a contemporary concern.

Curtin-Hammett versus non-Curtin-Hammett frameworks is optimizing the enantioselective binolam/titanium(IV)-catalyzed cyanobenzoylation of aldehydes: Part 2

Extensive experimental and computational studies have been carried out on the enantioselective titanium(IV)-catalyzed cyanobenzoylation of aldehydes using 1:n Binolam:Ti(OiPr)4 mixtures as precatalysts, with the purpose of identifying the key mechanistic aspects governing enantioselectivity. HCN and isopropyl benzoate were detected in the reacting mixtures. This, as well as the reaction’s response to the presence of an exogenous base, and the failure to react in the presence of Binol:Ti(OiPr)4 mixtures, led us to propose not a direct cyanobenzoylation but an indirect process involving enantioselective hydrocyanation followed by O-benzoylation. Computational work provided positive evidence for the intervention of both indirect and direct cyanobenzoylation routes, the former being faster. However, the standard Curtin–Hammett-based optimization search ended with unsatisfactory results. Experimental and computational DFT studies (B3LYP/6-31G*) led us to conclude that: (1) the overall cyanobenzoylation of aldehydes catalyzed by 1:n Binolam:Ti(OiPr)4 mixtures involves an enantioselective hydrocyanation followed by an stereochemically inert O-benzoylation; (2) the initial complexes prevailing in a 1:1 Binolam:Ti(OiPr)4 mixture are the solvated mononuclear monomer 5·2(iPrOH) and solvated dinuclear dimer 9·2(iPrOH), whereas 9·2(iPrOH) is the major component in a 1:2 or higher 1:n mixture; (3) since the slowest step is that of benzoylation of ligated iPrOH which yields the actual catalysts 5–9, the catalytic system fits into a non-Curtin–Hammett framework, the final products deriving from a kinetic quench of the competing routes; and (4) accordingly, catalysis by 1:1 Binolam:Ti(OiPr)4 mixtures should involve cyanobenzoylations promoted by mononuclear 5, contaminated with those promoted by some dinuclear open dimer 9, whereas cyanobenzoylations catalyzed by a 1:2 and higher 1:n mixtures should be the result of catalysis promoted by the large amounts of dinuclear open dimer 9.

Tema 6, parte 3: Frameworks web para dispositivos móviles

Se describen las ventajas de usar un framework para desarrollar aplicaciones web para móviles, y en concreto se ve el funcionamiento de jQuery Mobile.

Tema 4: Frameworks JavaScript. jQuery

En este tema se ven las ventajas de usar un framework para escribir código en JavaScript. Se describe jQuery, uno de los frameworks más difundidos en la actualidad.

Coordination polymers, metal–organic frameworks and the need for terminology guidelines

Coordination polymers (CPs) and metal–organic frameworks (MOFs) are among the most prolific research areas of inorganic chemistry and crystal engineering in the last 15 years, and yet it still seems that consensus is lacking about what they really are, or are not.

Robust linear semi-infinite programming duality under uncertainty

In this paper, we propose a duality theory for semi-infinite linear programming problems under uncertainty in the constraint functions, the objective function, or both, within the framework of robust optimization. We present robust duality by establishing strong duality between the robust counterpart of an uncertain semi-infinite linear program and the optimistic counterpart of its uncertain Lagrangian dual. We show that robust duality holds whenever a robust moment cone is closed and convex. We then establish that the closed-convex robust moment cone condition in the case of constraint-wise uncertainty is in fact necessary and sufficient for robust duality. In other words, the robust moment cone is closed and convex if and only if robust duality holds for every linear objective function of the program. In the case of uncertain problems with affinely parameterized data uncertainty, we establish that robust duality is easily satisfied under a Slater type constraint qualification. Consequently, we derive robust forms of the Farkas lemma for systems of uncertain semi-infinite linear inequalities.

Integration of modular process simulators under the Generalized Disjunctive Programming framework for the structural flowsheet optimization

The optimization of chemical processes where the flowsheet topology is not kept fixed is a challenging discrete-continuous optimization problem. Usually, this task has been performed through equation based models. This approach presents several problems, as tedious and complicated component properties estimation or the handling of huge problems (with thousands of equations and variables). We propose a GDP approach as an alternative to the MINLP models coupled with a flowsheet program. The novelty of this approach relies on using a commercial modular process simulator where the superstructure is drawn directly on the graphical use interface of the simulator. This methodology takes advantage of modular process simulators (specially tailored numerical methods, reliability, and robustness) and the flexibility of the GDP formulation for the modeling and solution. The optimization tool proposed is successfully applied to the synthesis of a methanol plant where different alternatives are available for the streams, equipment and process conditions.

Mathematical programming model for heat exchanger design through optimization of partial objectives

Mathematical programming can be used for the optimal design of shell-and-tube heat exchangers (STHEs). This paper proposes a mixed integer non-linear programming (MINLP) model for the design of STHEs, following rigorously the standards of the Tubular Exchanger Manufacturers Association (TEMA). Bell–Delaware Method is used for the shell-side calculations. This approach produces a large and non-convex model that cannot be solved to global optimality with the current state of the art solvers. Notwithstanding, it is proposed to perform a sequential optimization approach of partial objective targets through the division of the problem into sets of related equations that are easier to solve. For each one of these problems a heuristic objective function is selected based on the physical behavior of the problem. The global optimal solution of the original problem cannot be ensured even in the case in which each of the sub-problems is solved to global optimality, but at least a very good solution is always guaranteed. Three cases extracted from the literature were studied. The results showed that in all cases the values obtained using the proposed MINLP model containing multiple objective functions improved the values presented in the literature.

Terminology of metal–organic frameworks and coordination polymers (IUPAC Recommendations 2013)

A set of terms, definitions, and recommendations is provided for use in the classification of coordination polymers, networks, and metal–organic frameworks (MOFs). A hierarchical terminology is recommended in which the most general term is coordination polymer. Coordination networks are a subset of coordination polymers and MOFs a further subset of coordination networks. One of the criteria an MOF needs to fulfill is that it contains potential voids, but no physical measurements of porosity or other properties are demanded per se. The use of topology and topology descriptors to enhance the description of crystal structures of MOFs and 3D-coordination polymers is furthermore strongly recommended.

Comparative study of RPSALG algorithm for convex semi-infinite programming

The Remez penalty and smoothing algorithm (RPSALG) is a unified framework for penalty and smoothing methods for solving min-max convex semi-infinite programing problems, whose convergence was analyzed in a previous paper of three of the authors. In this paper we consider a partial implementation of RPSALG for solving ordinary convex semi-infinite programming problems. Each iteration of RPSALG involves two types of auxiliary optimization problems: the first one consists of obtaining an approximate solution of some discretized convex problem, while the second one requires to solve a non-convex optimization problem involving the parametric constraints as objective function with the parameter as variable. In this paper we tackle the latter problem with a variant of the cutting angle method called ECAM, a global optimization procedure for solving Lipschitz programming problems. We implement different variants of RPSALG which are compared with the unique publicly available SIP solver, NSIPS, on a battery of test problems.

Intelligent Decision-Making System Frameworks for a Digital Plan of Work: A Theoretical Investigation for the Construction Industry

The construction industry is characterised by fragmentation and suffers from lack of collaboration, often adopting adversarial working practices to achieve deliverables. For the UK Government and construction industry, BIM is a game changer aiming to rectify this fragmentation and promote collaboration. However it has become clear that there is an essential need to have better controls and definitions of both data deliverables and data classification. Traditional methods and techniques for collating and inputting data have shown to be time consuming and provide little to improve or add value to the overall task of improving deliverables. Hence arose the need in the industry to develop a Digital Plan of Work (DPoW) toolkit that would aid the decision making process, providing the required control over the project workflows and data deliverables, and enabling better collaboration through transparency of need and delivery. The specification for the existing Digital Plan of Work (DPoW) was to be, an industry standard method of describing geometric, requirements and data deliveries at key stages of the project cycle, with the addition of a structured and standardised information classification system. However surveys and interviews conducted within this research indicate that the current DPoW resembles a digitised version of the pre-existing plans of work and does not push towards the data enriched decision-making abilities that advancements in technology now offer. A Digital Framework is not simply the digitisation of current or historic standard methods and procedures, it is a new intelligent driven digital system that uses new tools, processes, procedures and work flows to eradicate waste and increase efficiency. In addition to reporting on conducted surveys above, this research paper will present a theoretical investigation into usage of Intelligent Decision Support Systems within a digital plan of work framework. Furthermore this paper will present findings on the suitability to utilise advancements in intelligent decision-making system frameworks and Artificial Intelligence for a UK BIM Framework. This should form the foundations of decision-making for projects implemented at BIM level 2. The gap identified in this paper is that the current digital toolkit does not incorporate the intelligent characteristics available in other industries through advancements in technology and collation of vast amounts of data that a digital plan of work framework could have access to and begin to develop, learn and adapt for decision-making through the live interaction of project stakeholders.

Paving the way for methane hydrate formation on metal–organic frameworks (MOFs)

The presence of a highly tunable porous structure and surface chemistry makes metal–organic framework (MOF) materials excellent candidates for artificial methane hydrate formation under mild temperature and pressure conditions (2 °C and 3–5 MPa). Experimental results using MOFs with a different pore structure and chemical nature (MIL-100 (Fe) and ZIF-8) clearly show that the water–framework interactions play a crucial role in defining the extent and nature of the gas hydrates formed. Whereas the hydrophobic MOF promotes methane hydrate formation with a high yield, the hydrophilic one does not. The formation of these methane hydrates on MOFs has been identified for the first time using inelastic neutron scattering (INS) and synchrotron X-ray powder diffraction (SXRPD). The results described in this work pave the way towards the design of new MOF structures able to promote artificial methane hydrate formation upon request (confined or non-confined) and under milder conditions than in nature.

Development and programming of Geophonino: A low cost Arduino-based seismic recorder for vertical geophones

The commercial data acquisition systems used for seismic exploration are usually expensive equipment. In this work, a low cost data acquisition system (Geophonino) has been developed for recording seismic signals from a vertical geophone. The signal goes first through an instrumentation amplifier, INA155, which is suitable for low amplitude signals like the seismic noise, and an anti-aliasing filter based on the MAX7404 switched-capacitor filter. After that, the amplified and filtered signal is digitized and processed by Arduino Due and registered in an SD memory card. Geophonino is configured for continuous registering, where the sampling frequency, the amplitude gain and the registering time are user-defined. The complete prototype is an open source and open hardware system. It has been tested by comparing the registered signals with the ones obtained through different commercial data recording systems and different kind of geophones. The obtained results show good correlation between the tested measurements, presenting Geophonino as a low-cost alternative system for seismic data recording.