Gabapentinium picrate

The title compound {systematic name: [1-(carboxy­meth­yl)cyclo­hexyl]methanaminium 2,4,6-trinitro­phenolate}, C9H18NO2 +·C6H2N3O7 −, was synthesized from picric acid and gabapentin. The crystal packing is stabilized by intra­molecular N—H⋯O=N and N—H⋯O—Ph hydrogen bonds. An O—H⋯O inter­action is also present

Tharati Village at a Glance

In the Bill & Melinda Gates Foundation (BMGF)- supported Village Dynamics in South Asia (VDSA) Project of the International Crops Research Institute for the Semi-Arid Tropics (ICRISAT), 42 villages (18 in the semi-arid tropics (SAT) of peninsular India, 12 in humid tropics of East India, and 12 in Bangladesh) were selected, based on certain relevant characteristics, to track rural poverty in household and village economies in the region, to provide the most efficient way to understand the farming systems in rural areas, and to identify the socioeconomic constraints faced by the farming community. In the SAT region, 18 villages spread across 9 districts in 5 states were identified for the study, of which 6 were chosen way back in 1975 under the erstwhile Village Level Studies (VLS) project of the Economics Program of ICRISAT, while 12 new villages were included in the expanded VDSA project during 2009. Tharati (including the nearby hamlet Ajjihalli) is one of these 12 new villages

Estimating Small Area Income Deprivation: An Iterative Proportional Fitting Approach

Small area estimation and in particular the estimation of small area income deprivation has potential value in the development of new or alternative components of multiple deprivation indices. These new approaches enable the development of income distribution threshold based as opposed to benefit count based measures of income deprivation and so enable the alignment of regional and national measures such as the Households Below Average Income with small area measures. This paper briefly reviews a number of approaches to small area estimation before describing in some detail an iterative proportional fitting based spatial microsimulation approach. This approach is then applied to the estimation of small area HBAI rates at the small area level in Wales in 2003-5. The paper discusses the results of this approach, contrasts them with contemporary ‘official’ income deprivation measures for the same areas and describes a range of ways to assess the robustness of the results

Conceptual design and prototype of smart calling system research

This study is conducted with the intention of designing, developing and testing a prototype of a Smart Calling System for Mechanical Engineering Department (MED) in Polytechnic Sultan Azlan Shah (PSAS), Behrang Perak. The MED building is consists of 3 floors of staff offices, 4 floors of classrooms and a total of 1388 students. As this involves a large number of students, there is a frequent movement of students flow into the department office to meet their relevant lecturers. The current communication method in MED which is using telephone and PA system is not very effective and has created an unpleasant environment in the staff s office. Therefore the objective of this study is to develop a Smart Calling System for the communication purpose in the MED offices. This study was planned based on the Design Process Model (DPM) activity. Results of the developed prototype showed that it provides a better communication tool between the lecturers and students

Documentation of best interest by intensivists: a retrospective study in an Ontario critical care unit

<p>Abstract</p> <p>Background</p> <p>Intensive care physicians often must rely on substitute decision makers to address all dimensions of the construct of "best interest" for incapable, critically ill patients. This task involves identifying prior wishes and to facilitate the substitute decision maker's understanding of the incapable patient's condition and their likely response to treatment. We sought to determine how well such discussions are documented in a typical intensive care unit.</p> <p>Methods</p> <p>Using a quality of communication instrument developed from a literature search and expert opinion, 2 investigators transcribed and analyzed 260 handwritten communications for 105 critically ill patients who died in the intensive care unit between January and June 2006. Cohen's kappa was calculated before analysis and then disagreements were resolved by consensus. We report results on a per-patient basis to represent documented communication as a process leading up to the time of death in the ICU. We report frequencies and percentages for discrete data, median (m) and interquartile range (IQR) for continuous data.</p> <p>Results</p> <p>Our cohort was elderly (m 72, IQR 58-81 years) and had high APACHE II scores predictive of a high probability of death (m 28, IQR 23-36). Length of stay in the intensive care unit prior to death was short (m 2, IQR 1-5 days), and withdrawal of life support preceded death for more than half (n 57, 54%). Brain death criteria were present for 18 patients (17%). Although intensivists' communications were timely (median 17 h from admission to critical care), the person consenting on behalf of the incapable patient was explicitly documented for only 10% of patients. Life support strategies at the time of communication were noted in 45% of charts, and options for their future use were presented in 88%. Considerations relevant to determining the patient's best interest in relation to the treatment plan were not well documented. While explicit survival estimates were noted in 50% of charts, physicians infrequently documented their own predictions of the patient's functional status (20%), anticipated need for chronic care (0%), or post ICU quality of life (3%). Similarly, documentation of the patient's own perspectives on these ranged from 2-18%.</p> <p>Conclusions</p> <p>Intensivists' documentation of their communication with substitute decision makers frequently outlined the proposed plan of treatment, but often lacked evidence of discussion relevant to whether the treatment plan was expected to improve the patient's condition. Legislative standards for determination of best interest, such as the Health Care Consent Act in Ontario, Canada, may provide guidance for intensivists to optimally document the rationales for proposed treatment plans.</p

Crystal Structure of 2′,3′-Di-O-Acetyl-5′-Deoxy-5-Fluorocytidine with N–H···(O,F) Proton Donor Bifurcated and (C,N)–H···O Bifurcated Acceptor Dual Three-Center Hydrogen Bond Configurations

The title compound, C13H16O6N3F, features a central furan ring containing four carbon atom chiral centers with a 4-amino-5-fluoro-2-oxopyrimidine group, two acetyl groups and a methyl group bonded at the 2,3,4,5 positions, each in an absolute R configuration (2R,3R,4R,5R). It crystallizes in the monoclinic space group C2 with unit cell parameters a = 14.5341(3), b = 7.26230(10), c = 16.2197(3) Å, β = 116.607(2)°, Z = 4. An extensive array of intra and inter molecular hydrogen bond interactions dominate crystal packing in the unit cell highlighted by a relatively rare three-center proton-bifurcated donor N–H···(O,F) hydrogen bond interaction in cooperation with a second, (C,N)–H···O bifurcated acceptor three-center hydrogen bond in a supportive fashion. Additional weak Cg π-ring inter molecular interactions between a fluorine atom and the 4-amino-5-fluoro-2-oxopyrimidine ring in concert with multiple donor and acceptor hydrogen bonds significantly influence the bond distances, bond angles and torsion angles of the deoxy-5-fluorocytidine group. Comparison to a MOPAC computational calculation provides support to these observations

Single step process for the synthesis of carbon nanotubes and metal/alloy-filled multiwalled carbon nanotubes

A single-step approach for the synthesis of multi-walled nanotubes (MWNT) filled with nanowires of Ni/ternary Zr based hydrogen storage alloy has been illustrated. We also demonstrate the generation of CO-free hydrogen by methane decomposition over alloy hydride catalyst. The present work also highlights the formation of single-walled nanotubes (SWNT) and MWNTs at varying process conditions. These carbon nanostructures have been characterized by scanning electron microscopy (SEM), transmission electron microscopy (TEM), high resolution TEM (HRTEM), Energy dispersive X-ray analysis (EDX) and Raman spectroscopy. This new approach overcomes the existing multi-step process limitation, with possible impact on the development of future fuel cell, nano-battery and hydrogen sensor technologies

Structure and Behavior of Human α-Thrombin upon Ligand Recognition: Thermodynamic and Molecular Dynamics Studies

Thrombin is a serine proteinase that plays a fundamental role in coagulation. In this study, we address the effects of ligand site recognition by alpha-thrombin on conformation and energetics in solution. Active site occupation induces large changes in secondary structure content in thrombin as shown by circular dichroism. Thrombin-D-Phe-Pro-Arg-chloromethyl ketone (PPACK) exhibits enhanced equilibrium and kinetic stability compared to free thrombin, whose difference is rooted in the unfolding step. Small-angle X-ray scattering (SAXS) measurements in solution reveal an overall similarity in the molecular envelope of thrombin and thrombin-PPACK, which differs from the crystal structure of thrombin. Molecular dynamics simulations performed with thrombin lead to different conformations than the one observed in the crystal structure. These data shed light on the diversity of thrombin conformers not previously observed in crystal structures with distinguished catalytic and conformational behaviors, which might have direct implications on novel strategies to design direct thrombin inhibitors

Mutagenesis Objective Search and Selection Tool (MOSST): an algorithm to predict structure-function related mutations in proteins

<p>Abstract</p> <p>Background</p> <p>Functionally relevant artificial or natural mutations are difficult to assess or predict if no structure-function information is available for a protein. This is especially important to correctly identify functionally significant non-synonymous single nucleotide polymorphisms (nsSNPs) or to design a site-directed mutagenesis strategy for a target protein. A new and powerful methodology is proposed to guide these two decision strategies, based only on conservation rules of physicochemical properties of amino acids extracted from a multiple alignment of a protein family where the target protein belongs, with no need of explicit structure-function relationships.</p> <p>Results</p> <p>A statistical analysis is performed over each amino acid position in the multiple protein alignment, based on different amino acid physical or chemical characteristics, including hydrophobicity, side-chain volume, charge and protein conformational parameters. The variances of each of these properties at each position are combined to obtain a global statistical indicator of the conservation degree of each property. Different types of physicochemical conservation are defined to characterize relevant and irrelevant positions. The differences between statistical variances are taken together as the basis of hypothesis tests at each position to search for functionally significant mutable sites and to identify specific mutagenesis targets. The outcome is used to statistically predict physicochemical consensus sequences based on different properties and to calculate the amino acid propensities at each position in a given protein. Hence, amino acid positions are identified that are putatively responsible for function, specificity, stability or binding interactions in a family of proteins. Once these key functional positions are identified, position-specific statistical distributions are applied to divide the 20 common protein amino acids in each position of the protein's primary sequence into a group of functionally non-disruptive amino acids and a second group of functionally deleterious amino acids.</p> <p>Conclusions</p> <p>With this approach, not only conserved amino acid positions in a protein family can be labeled as functionally relevant, but also non-conserved amino acid positions can be identified to have a physicochemically meaningful functional effect. These results become a discriminative tool in the selection and elaboration of rational mutagenesis strategies for the protein. They can also be used to predict if a given nsSNP, identified, for instance, in a genomic-scale analysis, can have a functional implication for a particular protein and which nsSNPs are most likely to be functionally silent for a protein. This analytical tool could be used to rapidly and automatically discard any irrelevant nsSNP and guide the research focus toward functionally significant mutations. Based on preliminary results and applications, this technique shows promising performance as a valuable bioinformatics tool to aid in the development of new protein variants and in the understanding of function-structure relationships in proteins.</p