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Atomistic understanding on desalination performance of pristine graphenylene nanosheet membrane at high applied pressures
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Water dissociation and COOH formation on Fe modified Cu(100) surface: A density functional theory study
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Robust superhydrophobic self-cleaning coating prepared by silane modified multi-walled carbon nanotubes: A combined experimental and molecular dynamics study
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Uncovering substrate specificity determinants of class IIb aminoacyl-tRNA synthetases with machine learning
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Insights into the mechanism, selectivity, and substituent effects in the Diels-Alder reaction of azatrienes with electron-rich dienophiles: An MEDT study
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Research on the formation and evolution mechanism of cracks in laser stealth dicing of silicon carbide crystals
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A computational workflow to determine drug candidates alternative to aminoglycosides targeting the decoding center of E. coli ribosome
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Structural characterization and keto-enol tautomerization of 4-substituted pyrazolone derivatives with DFT approach
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Experimental and computational study of binary mixture ethanolamine and 2-amino-2-methyl-1-propanol
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Structural, magnetic, electronic, optical and mechanical properties of actinide perovskite oxides XAnO3 [X = Cs+, Ba2+; An = Np5+, Np4+]: GGA, GGA+U and GGA+U+mBJ investigations
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Dynamics of nucleoplasm in human leukemia cells: A thrust towards designing anti-leukemic agents
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Impact of mutations in SARS-CoV-2 recombinant sub-variant XBB.1.16 on the binding affinity with human ACE2 receptor
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Mechanical and thermoelectric properties of ZrX2 and HfX2 (X = S and Se) from Van der Waals density-functional theory
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Engineered nanoparticles as Selinexor drug delivery systems across the cell membrane and related signaling pathways in cancer cells
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Thermal curing mechanisms and cross-linking network structure of a novel silicon-containing arylacetylene resin with 2,7-diethynylnaphthalene unit
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Prediction of binding affinity and enthalpy of CB7 with alkaloids by attach-pull-release molecular dynamics simulations study
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Catalytic battle of activated carbon supported transition metal atom towards adsorption and dissociation of molecular hydrogen: Progress towards quantum chemical application on renewable energy resource
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Computational evaluation of novel XCuH3 (X = Li, Na and K) perovskite-type hydrides for hydrogen storage applications using LDA and GGA approach
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Combined experimental and computational investigation of tetrabutylammonium bromide-carboxylic acid-based deep eutectic solvents
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NPEX: Never give up protein exploration with deep reinforcement learning
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The binding of diruthenium (II,III) and dirhodium (II,II) paddlewheel complexes at DNA/RNA nucleobases: Computational evidences of an appreciable selectivity toward the AU base pairs
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Utilization of the EpiMed Coronabank Chemical Collection to identify potential SARS-CoV-2 antivirals: in silico studies targeting the nsp14 ExoN domain and PLpro naphthalene binding site
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Aptamer biosensor design for the detection of endocrine-disrupting chemicals small organic molecules using novel bioinformatics methods
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Corrigendum to “Structural and functional analysis of Cyanovirin-N homologs: Carbohydrate binding affinities and antiviral potential of cyanobacterial peptides” [J. Mol. Graph. Model. 129 (June 2024), 108718]
Corrigendum to “Structural and functional analysis of Cyanovirin-N homologs: Carbohydrate binding affinities and antiviral potential of cyanobacterial peptides” [J. Mol. Graph. Model. 129 (June 2024), 108718]
Volume 130, July 2024, 108788Author links open overlay panel, , , , , Highlights•Lectins are carbohydrate-binding molecule...
A theoretical investigation for improving the performance of non-fullerene organic solar cells through side-chain engineering of BTR non-fused-ring electron acceptors
A theoretical investigation for improving the performance of non-fullerene organic solar cells through side-chain engineering of BTR non-fused-ring electron acceptors
Bulk-heterojunction (BHJ) photovoltaic cells have plenty of interest in both industry and academia due to their unique per...
Investigating the effect of welding tool length on mechanical strength of welded metallic matrix by molecular dynamics simulation
Investigating the effect of welding tool length on mechanical strength of welded metallic matrix by molecular dynamics simulation
Welding is one of the methods of connecting materials (metal, non-metal, composite, etc.). Two pieces are placed together ...
Theoretical design of alkaline earthides M+(36 adz) Be− (M+ = V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) with excellent nonlinear optical response and ultraviolet transparency
Theoretical design of alkaline earthides M+(36 adz) Be− (M+ = V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) with excellent nonlinear optical response and ultraviolet transparency
The designing of nonlinear optical materials has become the subject of significant research interest in the past few decad...
In silico modelling of ciprofloxacin specific aptamer for the development of high-performance biosensor
In silico modelling of ciprofloxacin specific aptamer for the development of high-performance biosensor
Ciprofloxacin (CFX) is a quinolone-based wide-spectrum antimicrobial compound used to treat several bacterial infections. ...
First-principles calculation on electronic properties of hydrogen evolution reaction of Ni-based electrode surfaces with different monatomic doping
First-principles calculation on electronic properties of hydrogen evolution reaction of Ni-based electrode surfaces with different monatomic doping
As the fossil fuel reserve on the earth is relatively limited, and a large amount of CO2 is produced in life and productio...
Computational insights into allosteric inhibition of focal adhesion kinase: A combined pharmacophore modeling and molecular dynamics approach
Computational insights into allosteric inhibition of focal adhesion kinase: A combined pharmacophore modeling and molecular dynamics approach
The FAK is a multifunctional cytoplasmic non-receptor tyrosine kinase (NRTK) with approximately 125 kDa molecular weight a...
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