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QuanDB: a quantum chemical property database towards enhancing 3D molecular representation learning
Previous studies have shown that the three-dimensional (3D) geometric and electronic structure of molecules play a crucial role in determining their...
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Effect of Silver-Graphene Oxide-Cobalt Oxide Nanocomposite on Cytotoxic Levels in MRC-5 and HepG2 Cell Lines and Molecular Docking Studies
The cytotoxic properties of cobalt oxide (Co 3 O 4 ) nanoparticles (NPs), in addition to graphene oxide (GO)-Co 3 O 4 and silver (Ag)-GO-Co 3 O 4 ...
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Surface-Grafted Polymer Gradients: Formation, Characterization, and Applications
This review presents to-date progress in the formation of surface-tethered polymer assemblies with gradually varying physico-chemical properties....
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Synthesis of a glycan hairpin
The primary sequence of a biopolymer encodes the essential information for folding, permitting to carry out sophisticated functions. Inspired by...
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Insights into distinct signaling profiles of the µOR activated by diverse agonists
Drugs targeting the μ-opioid receptor (μOR) are the most effective analgesics available but are also associated with fatal respiratory depression...
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Separation of mass spectra of hydrogen–deuterium exchanged ions obtained by electrospray of solutions of biopolymers with unknown primary structure
The work is dedicated to further development of our described method for analyzing mass spectra of biomolecules acquired as a result of...
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A fluorescent multi-domain protein reveals the unfolding mechanism of Hsp70
Detailed understanding of the mechanism by which Hsp70 chaperones protect cells against protein aggregation is hampered by the lack of a...
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Design of amyloidogenic peptide traps
Segments of proteins with high β-strand propensity can self-associate to form amyloid fibrils implicated in many diseases. We describe a general...
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The Role of a Loop in the Non-catalytic Domain B on the Hydrolysis/Transglycosylation Specificity of the 4-α-Glucanotransferase from Thermotoga maritima
The mechanism by which glycoside hydrolases control the reaction specificity through hydrolysis or transglycosylation is a key element embedded in...
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Intramolecular Noncovalent Interactions in Bis-Imidazolium Dications with Short Aliphatic Spacers
AbstractStretched all- trans conformations were found preferable in computed structures of bis-imidazolium dications with short aliphatic (С 1 –С 4 ) and...
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Density functional theory investigation of interactions between phenolic compounds and water or hydrophobic deep eutectic solvent
This study investigated the possibility to replace organic solvent by new type of green solvent (hydrophobic deep eutectic solvent) for the...
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Molecular Docking Studies on the Binding Affinity of Alpha-Conotoxins on Voltage-Gated Sodium Ion Channel Using an Incremental Genetic Algorithm Approach
The α-conotoxins are neurotoxic peptides produced during predation and defense mechanisms of Conus organisms. Previous studies focused on their...
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Polymer Translocation
The translocation of a polymer through a pore that is much smaller than its size is a fundamental and actively researched topic in polymer physics....
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Using macromolecular electron densities to improve the enrichment of active compounds in virtual screening
The quest for effective virtual screening algorithms is hindered by the scarcity of training data, calling for innovative approaches. This study...
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Molecular dynamics simulations reveal the inhibition mechanism of Cdc42 by RhoGDI1
Cell division control protein 42 homolog (Cdc42), which controls a variety of cellular functions including rearrangements of the cell cytoskeleton,...
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Inhibition mechanism of MRTX1133 on KRASG12D: a molecular dynamics simulation and Markov state model study
The mutant KRAS was considered as an “undruggable” target for decades, especially KRAS G12D . It is a great challenge to develop the inhibitors for KRAS
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Binding patterns of derivatives of fisetin and chrysin to the enzyme complex cyclin-dependent kinase 6/cyclin D
Clinical inhibitors of cell-cycle regulatory enzyme cyclin-dependent kinase 6 (CDK6) are not free of harmful consequences to human bodies. Flavonoids...
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Electrochemical performance of sodiated 1,4-benzoquinone conformers
The exploration on the redox properties of sodiated quinone molecules as organic cathode material in sodium-ion batteries has been comprehensively...
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Modeling Conformational Changes in Uniformly Charged Polyelectrolytes on the Surface of a Polarized Metallic Oblate Nanospheroid
AbstractA study is performed of conformational changes of polypeptides with a uniform distribution along a macrochain of units with charges of the...
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Insights on molecular modeling and supramolecular arrangement of bilastine polymorphs
ContextThe advancement in the development of second-generation drugs in the field of antihistamines represents a significant milestone in the...
