Browsing Computational Sciences-Research Publications by Submit Date
Now showing items 21-40 of 54
-
Comparative Review Study of Security of ARAN and AODV Routing Protocols in MANETs
(eSAT Publishing House Private Limited, 2014)Mobile Ad-hoc networks are proposed because there are some areas where it is not possible to set up a network having fixedinfrastructure, like in areas of emergency services, military operations, personal area networks, ... -
Phylogenetic analysis of viral protein 2 of blue tongue virus
(New Delhi Publisher, 2016)Phylogenetic analysis of viral protein 2 of blue tongue virus -
Evaluation of in silico designed inhibitors targeting MelF (Rv1936) against Mycobacterium marinum within macrophages
(Nature Publishing Group, 2019)We recently identified inhibitors targeting Mycobacterium marinum MelF (Rv1936) by in silico analysis, which exhibited bacteriostatic/bactericidal activity against M. marinum and M. tuberculosis in vitro. Herein, we evaluated ... -
Electronic spectroscopy of carbon chains (C2 n +1, n = 7-10) of astrophysical importance. I. Quantum chemistry
(American Institute of Physics, 2019)Carbon chains have been predicted to be potential carriers of diffuse interstellar band features in astrophysical observations. Motivated by numerous predictions, we set out to carry out extensive ab initio quantum chemistry ... -
A study of mechanistic mapping of novel SNPs to male breast cancer
(Humana Press Inc., 2019)Alterations in BRCA2, PALB2, CHEK2, and p53 genes have been identified for their association with male breast cancer in various studies. The incidence of male breast cancer in India is consistent with its global rate. The ... -
Synthesis and photophysics of new unsymmetrically substituted 5,5′-diaryl-2,2′-bypiridine-based “push-pull” fluorophores
(Elsevier, 2019)New unsymmetrically substituted 5,5′-diaryl-2,2′-bypiridine “push-pull” fluorophores were prepared in good yields via the “1,2,4-triazine method”/Suzuki coupling reaction sequence. The obtained fluorophores contain the ... -
Electronic spectroscopy of carbon chains (C2 n +1, n = 7-10) of astrophysical importance. I. Quantum chemistry
(American Institute of Physics Inc., 2019)Carbon chains have been predicted to be potential carriers of diffuse interstellar band features in astrophysical observations. Motivated by numerous predictions, we set out to carry out extensive ab initio quantum chemistry ... -
Electronic spectroscopy of carbon chains (C2 n +1, n = 7-10) of astrophysical importance. II. Quantum dynamics
(American Institute of Physics Inc., 2019)In continuation with Paper I [S. R. Reddy et al., J. Chem. Phys. 151, 054303 (2019)], the vibronic structure and dynamics of the 1?u+ electronic state of C15, C17, C19, and C21 chains in the coupled manifold of 1?u+-1?g-1?u- ... -
Synthesis and photophysics of new unsymmetrically substituted 5,5?-diaryl-2,2?-bypiridine-based “push-pull” fluorophores
(Elsevier Ltd, 2019)New unsymmetrically substituted 5,5?-diaryl-2,2?-bypiridine “push-pull “ fluorophores were prepared in good yields via the “1,2,4-triazine method “/Suzuki coupling reaction sequence. The obtained fluorophores contain the ... -
CuO Nanoparticles as a Simple and Efficient Green Catalyst for the Aziridine Ring-Opening: Examination of a Broad Range of Nucleophiles
(Wiley-Blackwell, 2020)It has been observed that CuO nanoparticles act as effective and reusable catalyst for the ring-opening reaction of aziridines with a wide range of nucleophiles such as alcohols, thiols, and indoles. The catalytic activity ... -
Understanding the principles of protein-protein interactions: Designing novel means for virtual proteomics
(Central University of Punjab, 2020)Proteins are the basic functional units in the cellular world of life. They are nano- machines programmed to associate with other biomolecules in order to enact an array of molecular functions in response to biological ... -
Comparative genomic and network analysis of nNOS by using different bioinformatics approaches
(Bentham Science Publishers, 2021-06-17)Introduction: Nitric Oxide (NO) is a diatomic free radical gaseous molecule that is formed from L-arginine through NOS (Nitric oxide synthase) catalyzed reaction. NO controls vascular tone (hence blood pressure), insulin ... -
Energy-transfer quantum dynamics of HeH+with He atoms: Rotationally inelastic cross sections and rate coefficients
(American Institute of Physics Inc., 2021-02-04)Two different ab initio potential energy surfaces are employed to investigate the efficiency of the rotational excitation channels for the polar molecular ion HeH+ interacting with He atoms. We further use them to investigate ... -
Efficiency of rovibrational cooling of HeH+ by collisions with He: Cross sections and rate coefficients from quantum dynamics
(American Institute of Physics Inc., 2021-10-15)By extending an earlier study [Gianturco et al., J. Chem. Phys. 154, 054311 (2021)] on the purely rotational excitation of HeH+ by He atoms, we report in this paper integral cross sections and rate coefficients for ... -
Interplay of KNDy and nNOS neurons: A new possible mechanism of GnRH secretion in the adult brain
(Elsevier Sp. z o.o., 2021-09-09)Reproduction in mammals is favoured when there is sufficient energy available to permit the survival of offspring. Neuronal nitric oxide synthase expressing neurons produce nitric oxide in the proximity of the gonadotrop ... -
Disruptive influence of the host cage C60 on the guest He�H+ bond and bonding in H3+
(Elsevier B.V., 2021-07-13)Although a helium atom prefers to stay at the centre of a fullerene (C60) cage and a proton binds with one of the carbon atoms from inside, DFT(MN15)/cc-pVTZ and DLPNO-MP2/def2-TZVP calculations show that the helium atom ... -
Supported-Pd catalyzed tandem approach for N-arylbenzamides synthesis
(Elsevier B.V., 2021-11-21)Aryl iodides as dual arylating agent for C-terminal from oxalic acid [(CO2H)2] and N-terminal from sodium azide (NaN3) for N-aryl benzamides (Ar-CO-NH-Ar) synthesis is a rare invention which has been attempted successfully ... -
HeH+Collisions with H2: Rotationally Inelastic Cross Sections and Rate Coefficients from Quantum Dynamics at Interstellar Temperatures
(American Chemical Society, 2022-04-01)We report for the first time an accurate ab initio potential energy surface for the HeH+-H2system in four dimensions (4D) treating both diatomic species as rigid rotors. The computed ab initio potential energy point values ... -
Computational identification and experimental validation of anti-filarial lead molecules targeting metal binding/substrate channel residues of Cu/Zn SOD1 from Wuchereria bancrofti
(Taylor and Francis Ltd., 2022-10-28)Lymphatic filariasis (LF) is a neglected mosquito-borne parasitic disease, widely caused by Wuchereria bancrofti (Wb) in tropical and sub-tropical countries. During a blood meal, the filarial nematodes are transmitted to ... -
Designing specific inhibitors against dihydrofolate reductase of W. bancrofti towards drug discovery for lymphatic filariasis
(Springer, 2022-03-15)Lymphatic filariasis (LF) is one among the leading neglected diseases caused by mosquitoe-borne parasite Wuchereria bancrofti to humans. Though drugs are available for the treatment of LF, all of which are not effective ...