Electrostatics in chemistry: 4. Electrostatic models for weak molecular complexation

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A Method To Do Binary Analysis And Provide Smart Advisory Using Runtime Architecture Layer To Improve Quality And Performance in Enterprise Applications

Enterprise applications, by their very nature, need security, performance and robustness in addition to being reliable and scalable. Providing useful diagnostics and analysis, generating optimized code to produce such enterprise applications, have always been a research topic in compilers and system software technologies, and has so far resulted in many successful implementations through compiler optimizations and performance analysis tools. Here we propose a newer and smarter unique technique by tapping the potential of Runtime Architecture Layer of an Operating System Platform, which has been untapped so far. RTA (Runtime Architecture) Layer mainly includes assemblers, static and dynamic linkers, loaders, runtime libraries and ELF (Executable and Linkable Format) binary information. Collectively, this layer provides a substantial amount of crucial information that helps to improve security, performance and robustness significantly, which is of highest importance in enterprise application development

Electrostatics in chemistry. 3. Molecular electrostatic potential: visualization and topography

Topographical features of the electrostatic potential of molecules (MESP) are discussed. Three-dimensional visualization of the MESP of some small molecules is presented. The details are correlated with the reactivity of molecules

Relationship between red cell distribution and acute heart failure in patients of one of the tertiary care centres, Gujarat

Background: Red cell distribution (RDW) is a marker of anisocytosis, inflammation and ageing. It used to differentiate anemias and is associated with chronic conditions such as chronic obstructive pulmonary disease (COPD), chronic kidney disease (CKD), malignancy, irritable bowel syndrome (IBS) etc. Aim and objectives were to study/compare RDW in patients of heart failure (HF) and healthy individuals, to observe values of RDW in patients of acute HF and controls (as per exclusion criteria), to study relationship between RDW and HFREF/HFPEF and to study correlation of RDW and age of subjects.Methods: This is an observational cross-sectional comparative hospital-based study with 105 sample size conducted in tertiary care center for the duration of 1 year.Results: Of the total 105 patients, 35 were control (healthy individuals) and 70 patients of HF (from which 48 had HFREF and 22 had HFPEF). The gender distribution was 40.4% females and 59.6% males. There is positive correlation between RDW and age of the case (Pearson correlation 0.0138 and p=0.0002). In the HFREF subgroup 35 participants and in HFPEF 16 participants were >13.6 RDW distribution. There was no significant difference in RDW distribution among two subgroups of HF cases.Conclusions: RDW is a novel and cheap marker that can be used to diagnose Heart. Longitudinal serial assessment of RDW in cases of HF might provide the severity of the disease and can help predict adverse outcomes. In rural areas, with unavailability of 2D echocardiography/expensive investigations (NTProbnp), HF can reliably be diagnosed based on raised values of RDW coupled with clinical presentation

A Cross-National Analysis of Intrinsic and Extrinsic Cues’ Preferences of Premium Denim Products : A Case of Levi’s and other Premium / Luxury Denim Brands

This study has been conducted to investigate the Premium Denim brands’ intrinsic and extrinsic product cues which are significant for consumers when they want to shop for their favourite denim brands. The brands which are included in this study are Levi’s, Calvin Klein, Diesel, Armani and Gap. This research is a cross-national study and data are collected from India and European countries like Italy, Malta, UK, Poland, Sweden, Serbia etc. For intrinsic cues study we have taken products’ quality, fabric, color, fitting and uniqueness whereas for extrinsic cues we have taken pricing cues preferences, distribution channel preferences and promotional tools influences on Indian and European consumers. Design/Methodology/ Approach Online questionnaires link were shared through emails, whatsapp and linkedin and paper questionnaires were distributed to friends, universities students and to other people in India to collect responses from them. Students of “University of Ca’foscari, Venice, Italy” were met several times during lunch break and informed about research questionnaire. The google forms of questionnaire were sent to the university students and other respondents of European countries through emails and linked in. Hypotheses for intrinsic and extrinsic cues were developed and data analysis was conducted by SPSS statistical analyses. Originality/Value There are very few research papers written on both intrinsic and extrinsic cues and with an in- depth empirical research. Some scholars have written research papers on intrinsic cues and extrinsic cues separately. This study is an in-depth and comprehensive investigation of cross-national research on premium denim products’ intrinsic and extrinsic cues and its statistically significant preferences and influence differences between India and European countries’ consumers

Enabling ab initio Hessian and frequency calculations of large molecules

A linear scaling method, termed as cardinality guided molecular tailoring approach, is applied for the estimation of the Hessian matrix and frequency calculations of spatially extended molecules. The method is put to test on a number of molecular systems largely employing the Hartree-Fock and density functional theory for a variety of basis sets. To demonstrate its ability for correlated methods, we have also performed a few test calculations at the Moller-Plesset second order perturbation theory. A comparison of central processing unit and memory requirements for medium-sized systems with those for the corresponding full ab initio computation reveals substantial gains with negligible loss of accuracy. The technique is further employed for a set of larger molecules, Hessian and frequency calculations of which are not possible on commonly available personal-computer-type hardware.Financial support from the Center for Development of Advanced Computing C-DAC, Pune, Naval Research Board NRB, New Delhi, and Council of Scientific and Industrial Research CSIR, New Delhi is gratefully acknowledged

Signatures of molecular recognition from the topography of electrostatic potential

The recognition of interaction between two molecules is analysed via the topography of their molecular electrostatic potentials (MESP). The point of recognition between two species is proposed to be the geometry at which there is a change in the nature of the set of MESP critical points of one of the molecules vis-a-vis with its MESP topography at infinite separation. These results are presented for certain model systems such as pyridine and benzene dimers, cytosine-guanine and adenine-thymine base pairs in various orientations of approach of the two species

Many-body interaction analysis: Algorithm development and application to large molecular clusters

A completely automated algorithm for performing many-body interaction energy analysis of clusters (MBAC) [M. J. Elrodt and R. J. Saykally, Chem. Rev. 94, 1975 (1994); S. S. Xantheas, J. Chem. Phys. 104, 8821 (1996)] at restricted Hartree-Fock (RHF)/MA Plesset 2nd order perturbation theory (MP2)/density functional theory (DFT) level of theory is reported. Use of superior guess density matrices (DM's) for smaller fragments generated from DM of the parent system and elimination of energetically insignificant higher-body combinations, leads to a more efficient performance (speed-up up to 2) compared to the conventional procedure. MBAC approach has been tested out on several large-sized weakly bound molecular clusters such as (H(2)O)(n), n=8, 12, 16, 20 and hydrated clusters of amides and aldehydes. The MBAC results indicate that the amides interact more strongly with water than aldehydes in these clusters. It also reconfirms minimization of the basis set superposition error for large cluster on using superior quality basis set. In case of larger weakly bound clusters, the contributions higher than four body are found to be repulsive in nature and smaller in magnitude. The reason for this may be attributed to the increased random orientations of the interacting molecules separated from each other by large distances.Financial support from the Council of Scientific and Industrial Research (CSIR), New Delhi, India and the Center for Development of Advanced Computing (C-DAC), Pune, India, is gratefully acknowledged

Molecular tailoring approach for geometry optimization of large molecules: Energy evaluation and parallelization strategies

A linear-scaling scheme for estimating the electronic energy, gradients, and Hessian of a large molecule at ab initio level of theory based on fragment set cardinality is presented. With this proposition, a general, cardinality-guided molecular tailoring approach (CG-MTA) for ab initio geometry optimization of large molecules is implemented. The method employs energy gradients extracted from fragment wave functions, enabling computations otherwise impractical on PC hardware. Further, the method is readily amenable to large scale coarse-grain parallelization with minimal communication among nodes, resulting in a near-linear speedup. CG-MTA is applied for density-functional-theory-based geometry optimization of a variety of molecules including alpha-tocopherol, taxol, gamma-cyclodextrin, and two conformations of polyglycine. In the tests performed, energy and gradient estimates obtained from CG-MTA during optimization runs show an excellent agreement with those obtained from actual computation. Accuracy of the Hessian obtained employing CG-MTA provides good hope for the application of Hessian-based geometry optimization to large molecules.The authors thank C-DAC, UGC (CAS program to the University of Pune) and the Council of Scientific and Industrial Research (CSIR), New Delhi for financial assistance