Browsing Computational Sciences-Research Publications by Title
Now showing items 21-40 of 54
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Effect of base sequence context on the conformational heterogeneity of aristolactam-I adducted DNA: Structural and energetic insights into sequence-dependent repair and mutagenicity
(Royal Society of Chemistry, 2015)Aristolochic acids (AAs) are nephrotoxic and potentially carcinogenic plant mutagens that form bulky DNA adducts at the exocyclic amino groups of the purines. The present work utilizes classical molecular dynamics simulations ... -
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 ... -
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. 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 ... -
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- ... -
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 ... -
Enhancing Bulge Stabilization through Linear Extension of C8-Aryl-Guanine Adducts to Promote Polymerase Blockage or Strand Realignment to Produce a C:C Mismatch
(American Chemical Society, 2015)Aryl radicals can react at the C8-site of 2?-deoxyguanosine (dG) to produce DNA adducts with a C8-C linkage (denoted C-linked). Such adducts are structurally distinct from those possessing a flexible amine (N-linked) or ... -
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 ... -
Extended cavity pyrene-based iptycenes for the turn-off fluorescence detection of RDX and common nitroaromatic explosives†‡
(RSC Publishing, 2017)Extended cavity pyrene-based iptycenes have been synthesized by using the Diels–Alder reaction between in situ generated dehydropyrenes and anthracene. The photophysical properties and the interaction of these iptycenes ... -
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 ... -
Hypothalamic Kisspeptin Neurons: Integral Elements of the GnRH System
(Institute for Ionics, 2022-07-07)Highly sophisticated and synchronized interactions of various cells and hormonal signals are required to make organisms competent for reproduction. GnRH neurons act as a common pathway for multiple cues for the onset of ... -
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 ... -
Intramolecular Singlet Fission: Insights from Quantum Dynamical Simulations
(American Chemical Society, 2018)We investigate the dynamics of intramolecular singlet fission in a dimer consisting of two pentacene-based chromophores covalently bonded to a phenylene spacer using an approach that combines high-level ab initio multireference ... -
A PASE Approach towards (Adamantyl-1)-, Alkyl- and (Het)Aryl-Substituted [1, 2,4]triazolo[1, 5-d][1, 2,4]triazines: A Sequence of Two Solvent-Free Reactions Bearing Lower E-Factors
(Wiley-Blackwell, 2018)A Pot, Atom, Step Economic (PASE) approach is reported towards [1, 2,4]triazolo[1, 5-d][1, 2,4]triazines, substituted with the azole ring with pharmacophore residues, such as 1-adamantyl or 2-furanyl moieties, naproxen ... -
Pd/C-Catalyzed Carbonylative Amidation for the Synthesis of 2-Carboxamidocyclohexane-1,3-diones
(American Chemical Society, 2023-10-05)Herein, a first-ever heterogeneous Pd/C-catalyzed single-step tandem approach for the synthesis of 2-carboxamidocyclohexane-1,3-diones via direct carbonylative C-H amidation of cyclohexane-1,3-diones is reported. The ... -
Photophysical properties of push-pull 8-aryl-deoxyguanosine probes within duplex and G-quadruplex structures
(Royal Society of Chemistry, 2016)In this study, we outline the structural and photophysical properties of donor-acceptor (D-A) 8-aryl-2?-deoxyguanosine (8aryldG) probes within duplex and G-quadruplex (GQ) structures produced by the thrombin binding aptamer ... -
Phylogenetic analysis of viral protein 2 of blue tongue virus
(New Delhi Publisher, 2016)Phylogenetic analysis of viral protein 2 of blue tongue virus -
PPInS: a repository of protein-protein interaction sitesbase
(Nature Publishing Group, 2018)Protein-Protein Interaction Sitesbase (PPInS), a high-performance database of protein-protein interacting interfaces, is presented. The atomic level information of the molecular interaction happening amongst various protein ... -
Rational design of drug-like compounds targeting Mycobacterium marinum MelF protein
(Public Library of Science, 2017)The mycobacterial mel2 locus (mycobacterial enhanced infection locus, Rv1936-1941) is Mycobacterium marinum and M. tuberculosis specific, which can withstand reactive oxygen species (ROS) and reactive nitrogen species (RNS) ... -
Recent advances and challenges of carbon nano onions (CNOs) for application in supercapacitor devices (SCDs)
(Elsevier Ltd, 2023-06-26)Since the discovery of CNOs, the number of publications and citations related to these carbon nanostructures research are still growing, indicating their strange behavior attracting the attention of the scientific community. ...