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In silico prediction of CD8+ and CD4+ T cell epitopes in Leishmania major proteome: Using immunoinformatics
In silico prediction of CD8+ and CD4+ T cell epitopes in Leishmania major proteome: Using immunoinformatics
An obligatory intracellular protozoan parasite called Leishmania causes cutaneous, mucocutaneous, and visceral illnesses. ...
QSPR for the prediction of critical micelle concentration of different classes of surfactants using machine learning algorithms
QSPR for the prediction of critical micelle concentration of different classes of surfactants using machine learning algorithms
Surface active agents, also known as surfactants, are vital chemicals that play a crucial role in many aspects of our dail...
Discovering potential WRN inhibitors from natural product database through computational methods
Discovering potential WRN inhibitors from natural product database through computational methods
Microsatellite instability (MSI) is a relatively common feature associated with multiple types of cancer, most frequently ...
Bifunctional iminophosphorane organocatalyst with additional hydrogen bonding: Calculations predict enhanced catalytic performance in a michael addition reaction
Bifunctional iminophosphorane organocatalyst with additional hydrogen bonding: Calculations predict enhanced catalytic performance in a michael addition reaction
Obtaining enantiomerically pure organic molecules is currently one of the main objectives of organic synthesis. One of the...
Exploring the structural assembly of rice ADP-glucose pyrophosphorylase subunits using MD simulation
Exploring the structural assembly of rice ADP-glucose pyrophosphorylase subunits using MD simulation
Plants rely on starch as their main source of energy and primary component. In photosynthetic tissues like leaves and stem...
Thermal rectification in novel two-dimensional hybrid graphene/BCN sheets: A molecular dynamics simulation
Thermal rectification in novel two-dimensional hybrid graphene/BCN sheets: A molecular dynamics simulation
Thermal rectification (TR) has garnered significant attention in the field of thermal management and thermal circuits, sim...
Computational insights into the conformational transition of STING: Mechanistic, energetic considerations, and the influence of crucial mutations
Computational insights into the conformational transition of STING: Mechanistic, energetic considerations, and the influence of crucial mutations
The cGAS-STING signaling pathway is an essential component of the innate immune system that plays a critical role in detec...
Covalent docking-driven virtual screening of extensive small-molecule libraries against Bruton tyrosine kinase for the identification of highly selective and potent novel therapeutic candidates
Covalent docking-driven virtual screening of extensive small-molecule libraries against Bruton tyrosine kinase for the identification of highly selective and potent novel therapeutic candidates
With millions of new deaths every year, cancer is one of the leading causes of mortality worldwide, with over 19.9 million...
Adsorption behavior of hydrogen sulfide in the channels of Li-ABW zeolite: A study using density functional theory
Adsorption behavior of hydrogen sulfide in the channels of Li-ABW zeolite: A study using density functional theory
Hydrogen sulfide (H2S) is a hazardous gas known for its toxicity, unpleasant odor, lack of color, flammability, and acidic...
Molecular dynamics simulation study of sodium ion structure & dynamics in water in ionic liquids electrolytes using 1-butyl-3-methyl imidazolium tetrafluoroborate and 1-butyl-3-methyl imidazolium hexafluorophosphate
Molecular dynamics simulation study of sodium ion structure & dynamics in water in ionic liquids electrolytes using 1-butyl-3-methyl imidazolium tetrafluoroborate and 1-butyl-3-methyl imidazolium hexafluorophosphate
The energy storage devices show a rapid rise due to global technological development and increased demand for energy stora...
ProtTrans and multi-window scanning convolutional neural networks for the prediction of protein-peptide interaction sites
ProtTrans and multi-window scanning convolutional neural networks for the prediction of protein-peptide interaction sites
Since peptides play an important role in cell signaling and immune defense, as well as serving as an important regulator o...
Removal of heavy metal ions from wastewater using two-dimensional transition metal carbides
Removal of heavy metal ions from wastewater using two-dimensional transition metal carbides
Recently, two-dimensional (2D) materials have been representing wide applications such as sensing devices, catalysis, opto...
Effect of quercetin on the protein-substrate interactions in SIRT6: Insight from MD simulations
Effect of quercetin on the protein-substrate interactions in SIRT6: Insight from MD simulations
As members of the Class III family of histone deacetylases (HDACs), sirtuins have a variety of critical biological functio...
Mechanistic studies of adsorption and ion exchange of Si(OH)4 molecules on the surface of scorodites
Mechanistic studies of adsorption and ion exchange of Si(OH)4 molecules on the surface of scorodites
Arsenic is a typical toxic element that can cause extreme harm to plant and animal health [[1], [2], [3], [4]]. However, a...
DRTerHGAT: A drug repurposing method based on the ternary heterogeneous graph attention network
DRTerHGAT: A drug repurposing method based on the ternary heterogeneous graph attention network
The increase in the cognition of disease and pharmacology does not speed up drug research and development. Instead, a sign...
Atomistic study of CoCrCuFeNi high entropy alloy nanoparticles: Role of chemical complexity
Atomistic study of CoCrCuFeNi high entropy alloy nanoparticles: Role of chemical complexity
The research in nanoparticles (NPs) has presented overwhelming development due to their importance in many fundamental app...
Atomistic understanding of Ti3C2 MXene membrane performance for separation of nitrate ions from aqueous solutions
Atomistic understanding of Ti3C2 MXene membrane performance for separation of nitrate ions from aqueous solutions
The increasing global population and the deterioration of water sources are leading to a rise in water consumption worldwi...
Interaction between hydroxymethanesulfonic acid and several organic compounds and its atmospheric significance
Interaction between hydroxymethanesulfonic acid and several organic compounds and its atmospheric significance
Atmospheric aerosols have a significant impact on global climate and regional air quality through direct and indirect chan...
Temperature effects and molecular insights towards the optimization of polyvinyl alcohol as adsorbent of organic pollutants from aqueous solution
Temperature effects and molecular insights towards the optimization of polyvinyl alcohol as adsorbent of organic pollutants from aqueous solution
One of the easier methods of wastewater treatment is adsorption due to its simplicity in implementation, environmental fri...
Molecular dynamics simulations of choline chloride and ascorbic acid deep eutectic solvents: Investigation of structural and dynamics properties
Molecular dynamics simulations of choline chloride and ascorbic acid deep eutectic solvents: Investigation of structural and dynamics properties
Recently, research endeavors have been directed toward the exploration and advancement of green chemistry, recognizing it ...
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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