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Structure and mechanism of a phosphotransferase system glucose transporter.
- Published in:
- Nature Communications, 2024, v. 15, n. 1, p. 1, doi. 10.1038/s41467-024-52100-3
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- Article
Selective CO<sub>2</sub> Electroreduction to Multi-Carbon Products on Organic-Functionalized CuO Nanoparticles by Local Micro-Environment Modulation.
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- Nano-Micro Letters, 2024, v. 16, n. 1, p. 1, doi. 10.1007/s40820-024-01480-8
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- Article
Precise lithiophilicity regulation of atomically dispersed Zn<sub>n</sub>-anchored C<sub>2</sub>N matrix for uniform lithium deposition.
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- Journal of Materials Science, 2024, v. 59, n. 34, p. 16193, doi. 10.1007/s10853-024-10137-1
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Virtual screening and molecular dynamics simulations of phytochemicals targeting cofactor-independent phosphoglycerate mutase in antimicrobial-resistant Mycoplasma genitalium.
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- 3 Biotech, 2024, v. 14, n. 10, p. 1, doi. 10.1007/s13205-024-04082-8
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The structural insights of L-asparaginase from Pseudomonas aeruginosa CSPS4 at elevated temperatures highlight its thermophilic nature.
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- 3 Biotech, 2024, v. 14, n. 10, p. 1, doi. 10.1007/s13205-024-04072-w
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Implementing reactivity in molecular dynamics simulations with harmonic force fields.
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- Nature Communications, 2024, v. 15, n. 1, p. 1, doi. 10.1038/s41467-024-50793-0
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- Article
STRUCTURAL BASIS OF NOVEL ANTI-ROSACEA ACTIVE AGENT THROUGH INHIBITION OF KLK5 AND LL-37 GENE EXPRESSION: In-silico MODULATION.
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- Rasayan Journal of Chemistry, 2024, v. 17, n. 3, p. 875, doi. 10.31788/RJC.2024.1738898
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Advances in the structural basis for angiotensin-1 converting enzyme (ACE) inhibitors.
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- Bioscience Reports, 2024, v. 44, n. 8, p. 1, doi. 10.1042/BSR20240130
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- Article
Exploring the dynamics of halogen and hydrogen bonds in halogenated coumarins.
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- Zeitschrift für Physikalische Chemie, 2024, v. 238, n. 9, p. 1731, doi. 10.1515/zpch-2023-0570
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Genetic analysis of tomato brown rugose fruit virus reveals evolutionary adaptation and codon usage bias patterns.
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- Scientific Reports, 2024, v. 14, n. 1, p. 1, doi. 10.1038/s41598-024-72298-y
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- Article
Softening and Melting of Wüstite: Insights from a Multiscale Study.
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- Metallurgical & Materials Transactions. Part B, 2024, v. 55, n. 5, p. 3034, doi. 10.1007/s11663-024-03242-8
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Phase Field Model of Semi-solid Slurry Generation and Isothermal Coarsening of Novel Al-15Mg<sub>2</sub>Si-4.5Si Composite.
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- Metallurgical & Materials Transactions. Part B, 2024, v. 55, n. 5, p. 3711, doi. 10.1007/s11663-024-03212-0
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Identification of novel PHGDH inhibitors based on computational investigation: an all-in-one combination strategy to develop potential anti-cancer candidates.
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- Frontiers in Pharmacology, 2024, p. 01, doi. 10.3389/fphar.2024.1405350
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Selectivity analysis of diaminopyrimidine-based inhibitors of MTHFD1, MTHFD2 and MTHFD2L.
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- Scientific Reports, 2024, v. 14, n. 1, p. 1, doi. 10.1038/s41598-024-71879-1
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Structure based functional identification of an uncharacterized protein from Coxiella burnetii involved in adipogenesis.
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- Scientific Reports, 2024, v. 14, n. 1, p. 1, doi. 10.1038/s41598-024-66072-3
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- Article
Two-dimensional Graphene/MoS<sub>2</sub> vertical heterostructure for detection of hemoglobin concentration in blood samples.
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- PLoS ONE, 2024, v. 19, n. 9, p. 1, doi. 10.1371/journal.pone.0310166
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Exploring the anticancer potential of new 3‐cyanopyridine derivatives bearing N‐acylhydrazone motif: Synthesis, DFT calculations, cytotoxic evaluation, molecular modeling, and antioxidant properties.
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- Journal of Biochemical & Molecular Toxicology, 2024, v. 38, n. 9, p. 1, doi. 10.1002/jbt.23819
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In situ generation of (sub) nanometer pores in MoS<sub>2</sub> membranes for ion-selective transport.
- Published in:
- Nature Communications, 2024, v. 15, n. 1, p. 1, doi. 10.1038/s41467-024-52109-8
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- Article
Cation-induced intramolecular coil-to-globule transition in poly(ADP-ribose).
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- Nature Communications, 2024, v. 15, n. 1, p. 1, doi. 10.1038/s41467-024-51972-9
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Carrier-free cryptotanshinone-peptide conjugates self-assembled nanoparticles: An efficient and low-risk strategy for acne vulgaris.
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- Asian Journal of Pharmaceutical Sciences, 2024, v. 19, n. 4, p. 1, doi. 10.1016/j.ajps.2024.100946
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Comparative Analysis Molecular Simulation IL6R Alpha with TCZ and HIL6: Mechanism in Inflammatory Responses.
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- Pharmacognosy Journal, 2024, v. 16, n. 4, p. 738, doi. 10.5530/pj.2024.16.123
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- Article
“”Insilco Evaluation of Psoralea corylifolia for Novel Anti-Tubercular Compounds: Virtual Screening, Molecular Docking, and Dynamics Simulation Analysis”.
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- Current Trends in Biotechnology & Pharmacy, 2024, v. 18, n. 3, p. 1935, doi. 10.5530/ctbp.2024.3.39
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Design and Development of Machine Learning Model for Antibody Design: Rituximab a Case Study.
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- Current Trends in Biotechnology & Pharmacy, 2024, v. 18, n. 3, p. 1866, doi. 10.5530/ctbp.2024.3.33
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Progress in computational understanding of ferroelectric mechanisms in HfO<sub>2</sub>.
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- NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01352-0
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- Article
Endocannabinoid regulation of inward rectifier potassium (Kir) channels.
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- Frontiers in Pharmacology, 2024, p. 1, doi. 10.3389/fphar.2024.1439767
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- Article
Analysis of action of 1,4-naphthoquinone scaffold-derived compounds against acute myeloid leukemia based on network pharmacology, molecular docking and molecular dynamics simulation.
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- Scientific Reports, 2024, v. 14, n. 1, p. 1, doi. 10.1038/s41598-024-70937-y
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- Article
Investigation of pH-dependent Paclitaxel delivery mechanism employing Chitosan-Eudragit bioresponsive nanocarriers: a molecular dynamics simulation.
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- Journal of Biological Engineering, 2024, v. 18, n. 1, p. 1, doi. 10.1186/s13036-024-00445-0
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- Article
Marine-Derived Furanones Targeting Quorum-Sensing Receptors in Pseudomonas aeruginosa : Molecular Insights and Potential Mechanisms of Inhibition.
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- Bioinformatics & Biology Insights, 2024, p. 1, doi. 10.1177/11779322241275843
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- Article
Effect of phenolic-hydroxy-group incorporation on the biological activity of a simplified aplysiatoxin analog with an (R)-(−)-carvone-based core.
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- Bioscience, Biotechnology & Biochemistry, 2024, v. 88, n. 9, p. 992, doi. 10.1093/bbb/zbae091
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A preliminary investigation into the utilization of contemporary magnetic stimulation technology in auricular therapy.
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- Journal of Beijing University of Traditional Chinese Medicine, 2024, v. 47, n. 7, p. 1, doi. 10.3969/j.issn.1006-2157.2024.07.002
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Structure and dynamics of cholesterolmediated aquaporin-0 arrays and implications for lipid rafts.
- Published in:
- eLife, 2024, p. 1, doi. 10.7554/eLife.90851
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MDverse, shedding light on the dark matter of molecular dynamics simulations.
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- eLife, 2024, p. 1, doi. 10.7554/eLife.90061
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Open Nucleome for high resolution nuclear structural and dynamical modeling.
- Published in:
- eLife, 2024, p. 1, doi. 10.7554/eLife.93223
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Integrating bioinformatics and ferroptosis to reveal the protective mechanism of Astragaloside IV on chronic heart failure rats.
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- Scientific Reports, 2024, v. 14, n. 1, p. 1, doi. 10.1038/s41598-024-72011-z
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Exploration of alpha-glucosidase inhibitors: A comprehensive in silico approach targeting a large set of triazole derivatives.
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- PLoS ONE, 2024, v. 19, n. 9, p. 1, doi. 10.1371/journal.pone.0308308
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- Article
Development of innovative multi-epitope mRNA vaccine against central nervous system tuberculosis using in silico approaches.
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- PLoS ONE, 2024, v. 19, n. 9, p. 1, doi. 10.1371/journal.pone.0307877
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- Article
A Multi-Scale Analysis of Unidirectional Carbon Fiber-Reinforced Polymer Composite.
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- Journal of Multiscale Modeling, 2024, v. 15, n. 2, p. 1, doi. 10.1142/S1756973723500166
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- Article
Identification of Novel Antileishmanial Chemotypes By High-Throughput Virtual and In Vitro Screening.
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- Acta Parasitologica, 2024, v. 69, n. 3, p. 1439, doi. 10.1007/s11686-024-00899-8
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Exploring the molecular mechanism of ginseng against anthracycline-induced cardiotoxicity based on network pharmacology, molecular docking and molecular dynamics simulation.
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- Hereditas, 2024, v. 161, n. 1, p. 1, doi. 10.1186/s41065-024-00334-y
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- Article
Divergent mechanisms of steroid inhibition in the human ρ1 GABA<sub>A</sub> receptor.
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- Nature Communications, 2024, v. 15, n. 1, p. 1, doi. 10.1038/s41467-024-51904-7
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- Article
Stabilization of Pb/Zn mine tailings by modified fly ash: characterization, performance, and mechanism.
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- Environmental Science & Pollution Research, 2024, v. 31, n. 40, p. 53458, doi. 10.1007/s11356-024-34513-1
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Theoretical study on the design of allosteric inhibitors of diabetes associated protein PTP1B.
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- Frontiers in Pharmacology, 2024, p. 1, doi. 10.3389/fphar.2024.1423029
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- Article
Cooling radiative forcing effect enhancement of atmospheric amines and mineral particles caused by heterogeneous uptake and oxidation.
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- Atmospheric Chemistry & Physics, 2024, v. 24, n. 16, p. 9019, doi. 10.5194/acp-24-9019-2024
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Ginkgolic Acid as a carbapenem synergist against KPC-2 positive Klebsiella pneumoniae.
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- Frontiers in Microbiology, 2024, p. 1, doi. 10.3389/fmicb.2024.1426603
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- Article
EXPLORING CYCLOHEXANE VIBRATIONAL DYNAMICS THROUGH A LIE ALGEBRAIC HAMILTONIAN FRAMEWORK.
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- Ukrainian Journal of Physical Optics, 2024, v. 25, n. 3, p. 3093, doi. 10.3116/16091833/Ukr.J.Phys.Opt.2024.03093
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Investigation of structural, dynamic and dielectric properties of an aqueous potassium fluoride system at various concentrations by molecular dynamics simulations.
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- Journal of the Serbian Chemical Society, 2024, v. 89, n. 6, p. 877, doi. 10.2298/JSC231106003L
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Exploring the efficacy of natural compounds against SARS-CoV-2: A synergistic approach integrating molecular docking and dynamic simulation.
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- Journal of the Serbian Chemical Society, 2024, v. 89, n. 6, p. 857, doi. 10.2298/JSC240104021A
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Single-crystal growth, crystal structure, and molecular dynamics of organic–inorganic [NH<sub>3</sub>(CH<sub>2</sub>)<sub>2</sub>NH<sub>3</sub>]CuBr<sub>4</sub>.
- Published in:
- Scientific Reports, 2024, v. 14, n. 1, p. 1, doi. 10.1038/s41598-024-71702-x
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- Article
In vivo and computational investigation of butin against alloxan-induced diabetes via biochemical, histopathological, and molecular interactions.
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- Scientific Reports, 2024, v. 14, n. 1, p. 1, doi. 10.1038/s41598-024-71577-y
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Sensing the structural and conformational properties of single-stranded nucleic acids using electrometry and molecular simulations.
- Published in:
- Scientific Reports, 2024, v. 14, n. 1, p. 1, doi. 10.1038/s41598-024-70641-x
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- Article