36 research outputs found
Investigation on the Origin of Dispersion Interaction in Weakly Bound Phenylacetylene•CnHm clusters using dispersion corrected density functional calculations
No full textDispersion interaction is the attractive forces between an instantaneous dipole and induced dipole, generated due to the correlated movement of electrons in interacting molecules. Dispersion dominated intermolecular interaction has been the topic of interest among scientific communities to describe physical, chemical, and biological phenomena of diverse chemical systems such as crystal packing, protein folding, conformations and configurations of many biomolecules and polymers. Understanding the nature and origin of the interaction requires both experimental and theoretical investigations and a mutual agreement between them. In this project, we are going to investigate the dispersion interaction of PHA-CnHm clusters, where PHA is a non-polar S molecule with π-electron density which can form C-H/π bound complexes which are significantly different than the conventional hydrogen bonds like O-H/π or N-H/π. We have used density functional theory with dispersion correction using B3LYP-D3, PBE0-D3 functionals with def2-TZVPP and aug-cc-pVDZ basis sets to calculate the electronic structures and stabilization energies with the help of TURBOMOLE software. The intermolecular dispersion terms are calculated using two different numerical models as functions of (i) molecular dispersion and (ii) total dispersion by atomic polarizability. The model with total dispersion energy providing a good correlation with the binding energy of the cluster than molecular dispersion model. Success of this method, lead us to propose a novel numerical method based on the contribution by whole sets of atoms, which is able to determine the origin of C-H/π interaction
Publisher Correction: SARS-CoV-2 Omicron is an immune escape variant with an altered cell entry pathway (Nature Microbiology, (2022), 7, 8, (1161-1179), 10.1038/s41564-022-01143-7)
No full text\ua9 The Author(s) 2022.In the version of this article initially published, the author affiliation information was incomplete, neglecting to note that Brian J. Willett, Joe Grove, Oscar A. MacLean, Craig Wilkie, Giuditta De Lorenzo, Wilhelm Furnon, Diego Cantoni, Sam Scott, Nicola Logan and Shirin Ashraf contributed equally and that John Haughney, David L. Robertson, Massimo Palmarini, Surajit Ray and Emma C. Thomson jointly supervised the work, as now indicated in the HTML and PDF versions of the article
Publisher Correction: SARS-CoV-2 Omicron is an immune escape variant with an altered cell entry pathway (Nature Microbiology, (2022), 7, 8, (1161-1179), 10.1038/s41564-022-01143-7)
No full textIn the version of this article initially published, the author affiliation information was incomplete, neglecting to note that Brian J. Willett, Joe Grove, Oscar A. MacLean, Craig Wilkie, Giuditta De Lorenzo, Wilhelm Furnon, Diego Cantoni, Sam Scott, Nicola Logan and Shirin Ashraf contributed equally and that John Haughney, David L. Robertson, Massimo Palmarini, Surajit Ray and Emma C. Thomson jointly supervised the work, as now indicated in the HTML and PDF versions of the article
Recommended from our members
Publisher Correction: SARS-CoV-2 Omicron is an immune escape variant with an altered cell entry pathway (Nature Microbiology, (2022), 7, 8, (1161-1179), 10.1038/s41564-022-01143-7)
No full textIn the version of this article initially published, the author affiliation information was incomplete, neglecting to note that Brian J. Willett, Joe Grove, Oscar A. MacLean, Craig Wilkie, Giuditta De Lorenzo, Wilhelm Furnon, Diego Cantoni, Sam Scott, Nicola Logan and Shirin Ashraf contributed equally and that John Haughney, David L. Robertson, Massimo Palmarini, Surajit Ray and Emma C. Thomson jointly supervised the work, as now indicated in the HTML and PDF versions of the article
Reduced graphene oxide-CdS nanocomposite with enhanced photocatalytic 4-Nitrophenol degradation
No full textSolution processable RGO-CdZnS composite for solar light responsive photocatalytic degradation of 4-Nitrophenol
No full textDesign, Synthesis and Biological Applications of Modified Morpholino Nucleosides
No full textThe work embodied in this thesis entitled “Design, Synthesis and Biological Applications of
Modified Morpholino Nucleosides” was initiated by the author in February, 2008 in the
Department of Organic Chemistry, Indian Association for the Cultivation of Science, Kolkata
under the supervision of Dr. Surajit Sinha.
In Chapter 1, a general introduction of the antisense oligonucleotide field has been
presented. The important members and major challenges of antisense oligos have been briefly
discussed.
In Chapter 2‐Part A, development of a considerably improved protocol for the synthesis
of flexibly protected 7´‐hydroxy morpholino nucleoside monomers has been described. In
Chapter 2‐Part B, a new methodology for the deprotection of trityl amines, which are frequency
encountered in morpholino chemistry, has been presented.
In Chapter 3‐Part A, synthesis of a guanidinium‐linked morpholino (GMO) pentamer
has been presented. Fluorescent version of the GMO has also been prepared. In Chapter 3‐Part
B, a new, mild and high yielding protocol for the synthesis of 7´‐chlorophosphoramidateactivated
morpholino monomers has been described. Taking the help of the developed
methodologies, a new type of photo‐caged morpholino oligomer has been synthesized.
In Chapter 4, the fluorescent GMO prepared in Chapter 3‐Part A has been successfully
tested in cell culture for its cellular transfection property. Encouraged by the results, the GMO was conjugated with Gli 1‐targeted morpholino antisense by click chemistry and a preliminary study on luciferase based hedgehog inhibition assay was also performed. Attention has been given to incorporate all the current references related to this contemporary area of research.Research was taken care under the supervision of Prof. Surajit Sinha of the Organic Chemistry division under SCS [School of Chemical Sciences]Research was carried out under CSIR fellowshi
Role of rural off-farm employment in earning income and livelihood in the coastal region of West Bengal, India
No full textThe study was conducted in the coastal region of West Bengal, India to document the prevalent farming systems and explore the opportunity of nonfarm activities in generating income and livelihood for the rural households. This paper concentrates in finding out the key determinants of participation in nonfarm income and employment generation activities across rural households. The analytical framework yields different activity choices as optimal solutions to a simple utility maximization problem. The empirical inquiry reveals that education, family size and access to land assets plays major role in accessing more remunerative nonfarm employment. The region is quite underdeveloped such that traditional rural self-employment activities still contributes 30.94 percent of household income and provide employment to 40.71 percent rural household. The number of working men, number of working women, age and education level are the other important determinants of nonfarm activities for the rural households
Study of Adsorption of Malachite Green on Dried <I>Aspergillus versicolor</I> (MTCC280) Biomass
No full textDyes are extensively used in textile, tannery, food, paper and pulp, printing industries to color their products. About 10-15% of the annual global production (2,80,000 tons) of dyes are discharged as effluent mainly by textile and paint industries. The majority of the dyes are toxic and cause damage to aquatic life. In this study biosorption of Malachite Green (MG) onto the lyophilised <em>Aspergillus versicolor</em> Biomass (AVB) was investigated with variation in pH, temperature, contact time, biosorbent concentration and dye concentration. Characterization of the dye-biosorbent interaction was studied by scanning electron microscopy. It was observed from the present study that the biosorption of Malachite green was maximum at pH 5.0, temperature of 30°C, and adsorbent concentration of 2g/L. The rate of adsorption was found to be very fast at the initial phase and the equilibrium reached within 270 min following the pseudo-second order rate kinetics. The adsorption process followed Freundlich Isotherm model. The treated and untreated AVB was characterized for the investigation of possible dye-biosorbent interaction and surface morphology by Fourier Transform Infrared (FTIR) spectroscopy and Scanning Electron Microscopy (SEM) respectively. The results show that the present study may help designing a promising route towards bioremediation of the hazardous chemical MG.</jats:p
