SCI Abstract

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Identification of small covalent inhibitors targeting DsbA using virtual screening, covalent docking, and molecular dynamics simulations
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Efficient TF-IDF method for alignment-free DNA sequence similarity analysis
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Novel flucytosine salt: Structure, Hirshfild surface analysis, morphology, FIMs, and computational studies
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Effect of metal ions in Baijiu on cluster formation of water, ethanol, acetic acid and ethyl acetate molecules: Molecular dynamics and density functional theory studies
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DFT insights of the physical, optoelectronic, and energy loss function features of Cd-doped Bi2O3 oxide materials for photocatalytic applications
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Mangiferin as a potential inhibitor of transthyretin fibrillogenesis
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Computational discovery of novel PI3KC2α inhibitors using structure-based pharmacophore modeling, machine learning and molecular dynamic simulation
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Targeting OPA1 protein for therapeutic intervention in autosomal dominant optic atrophy: In silico drug discovery
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Molecular property prediction based on graph contrastive learning with partial feature masking
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Noncovalent guest-host interactions unlock the potential of MOFs for anesthetic xenon recovery: GCMC and DFT insights into real anesthetic conditions
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Exploring the catalytic performance of ligand-functionalized Cu-BTC paddlewheels in carboxylative cyclization of propargyl alcohol with CO2: DFT and SISSO insights
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Hydrogen storage in graphitic carbon nitride coordinated with boron clusters: A DFT study
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Exploring phytochemicals and marine natural products as alternative therapeutic agents targeting phosphotransacetylase (PTA) in Mycobacterium tuberculosis: An underexplored drug target
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Integrative in silico analysis to explore the potential of Zingiberaceae compounds to inhibit estrogen receptor alpha activity in breast cancer
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Experimental and computational analysis of benzothiophene as a selective inhibitors of diabetes mellitus
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Probing the antibacterial mechanism of Aloe vera based on network pharmacology and computational analysis
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The role of donor units in band gap engineering of donor–acceptor conjugated polymers
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The influence of π-conjugated bridge on photoabsorption and charge transfer characteristics of Diketo-Pyrrolo-Pyrrole derivatives
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Tailoring functionalized 2,3-diaza-1,3-butadienes for high-energy and insensitive applications
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Electronic analysis of 1-ethyl-3-methyl imidazolium halide adsorption on AlN nanoflakes
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Theoretical investigation of electronic, energetic, and mechanical properties of polyvinyl alcohol/cellulose composite hydrogel electrolyte
Theoretical investigation of electronic, energetic, and mechanical properties of polyvinyl alcohol/cellulose composite hydrogel electrolyte
Hydrogels are regarded as polymers with three-dimensional (3D) networks produced as a result of chemical or physical cross...
Designed complexes combining brazilein and brazilin with betanidin for dye-sensitized solar cell application: DFT and TD-DFT study
Designed complexes combining brazilein and brazilin with betanidin for dye-sensitized solar cell application: DFT and TD-DFT study
Over the years, the global energy demand has increased due to the increased human population and activities to sustain the...
Effect of electronegative atoms on π – π stacking and hydrogen bonding behavior in simple aromatic molecules — An Ab initio MD study
Effect of electronegative atoms on π – π stacking and hydrogen bonding behavior in simple aromatic molecules — An Ab initio MD study
Aromatic compounds have fascinated scientists and have been studied for decades due to their unique properties of extended...
Exploiting the role of coadsorbents on photovoltaic performances of dye sensitized solar cells: A DFT study
Exploiting the role of coadsorbents on photovoltaic performances of dye sensitized solar cells: A DFT study
The proliferation of technology on a global scale has led to a surge in the utilization of electronic devices, consequentl...
Quantifying plasmonic characteristics of pure and alkali doped aluminium clusters
Quantifying plasmonic characteristics of pure and alkali doped aluminium clusters
Utilization of plasmonic emission of metal nanoclusters is currently revolutionizing diverse areas of nanotechnology, such...
Theoretical analysis on D-π-A dye molecules with different acceptors and terminal branches for highly efficient dye-sensitized solar cells
Theoretical analysis on D-π-A dye molecules with different acceptors and terminal branches for highly efficient dye-sensitized solar cells
Due to the growing global population and rapid depletion of fossil fuels, people have started to focus on renewable energy...
A computational study to determine the role of σ-hole in Br/OH substituted nido-carborane and its binding capabilities
A computational study to determine the role of σ-hole in Br/OH substituted nido-carborane and its binding capabilities
The current discovery and derivatization of borane family members suggest that boron chemistry is about to begin a growth ...
Three-state dynamics of zinc(II) complexes yielding significant antidiabetic targets
Three-state dynamics of zinc(II) complexes yielding significant antidiabetic targets
Protein tyrosine phosphatases are named based on their amino acid substrate that is believed to be involved in the catalyt...
Tunability of electronic and thermoelectric properties of hexagonal boron nitride with carbon impurities under magnetic field: Tight binding investigation
Tunability of electronic and thermoelectric properties of hexagonal boron nitride with carbon impurities under magnetic field: Tight binding investigation
Two-dimensional (2D) materials have interesting unique properties, and due to their applications in various fields, they a...
Corrigendum to “A density functional study on the formaldehyde recognition by Al doped ZnO nanosheet” [J. Mol. Graph. Model. 99 (2020) 107630]
Corrigendum to “A density functional study on the formaldehyde recognition by Al doped ZnO nanosheet” [J. Mol. Graph. Model. 99 (2020) 107630]
Volume 126, January 2024, 108652Author links open overlay panelYu Fang a, Dong Dong Yang a, Cai Yun Xiang a, Min Shi a, Hu...
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