Works about MOLECULAR dynamics
Results: 5000
Novel POMT2 variants associated with limb-girdle muscular dystrophy R14: genetic, histological and functional studies.
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- Orphanet Journal of Rare Diseases, 2025, v. 20, n. 1, p. 1, doi. 10.1186/s13023-025-03578-7
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- Article
Probing the Hidden Photoisomerization of a Symmetric Phosphaalkene Switch.
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- Angewandte Chemie, 2025, v. 137, n. 5, p. 1, doi. 10.1002/ange.202419943
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- Article
Achieving Sub‐ppm Sensitivity in SO<sub>2</sub> Detection with a Chemically Stable Covalent Organic Framework.
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- Angewandte Chemie, 2025, v. 137, n. 3, p. 1, doi. 10.1002/ange.202415088
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- Article
Experimental and molecular dynamics evaluation of the effect of a sulfate surfactant on the shale's methane sorption.
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- Journal of Natural Gas Geoscience (2543-151X), 2025, v. 10, n. 1, p. 59, doi. 10.1016/j.jnggs.2024.11.002
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- Article
Inhibitory Potency of Chlorogenic Acid from Apple Cider Vinegar Against Alzheimer's Disease: Molecular Docking and Dynamics Validation.
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- Journal of the American Nutrition Association, 2025, v. 44, n. 3, p. 267, doi. 10.1080/27697061.2024.2426558
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- Article
Inhibitory effects of carvacrol on glucansucrase from Streptococcus mutans and salivary a-amylase: in silico and in vitro studies.
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- Turkish Journal of Biology, 2025, v. 49, p. 92, doi. 10.55730/1300-0152.2727
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- Article
Phase Behavior and Dew Point Pressure of Multicomponent Condensate Gas in Nanopores.
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- Fluid Dynamics & Materials Processing, 2025, v. 21, n. 2, p. 279, doi. 10.32604/fdmp.2025.060998
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- Article
BaTiO<sub>3</sub>–SrTiO<sub>3</sub> composites: a microscopic study on paraelectric cubic inclusions.
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- Phase Transitions, 2025, v. 98, n. 1, p. 45, doi. 10.1080/01411594.2025.2463557
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- Article
The diffusion behaviors in Mg/Al interface under variated temperatures and surface roughness.
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- Phase Transitions, 2025, v. 98, n. 1, p. 85, doi. 10.1080/01411594.2025.2461689
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- Article
PROTAC- induced protein structural dynamics in targeted protein degradation.
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- eLife, 2025, p. 1, doi. 10.7554/eLife.101127
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- Article
Integrated computational analysis of molecular mechanisms underlying perfluorooctane sulfonic acid induced thyroid toxicity.
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- Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-92678-2
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- Article
Luteolin inhibits diffuse large B-cell lymphoma cell growth through the JAK2/STAT3 signaling pathway.
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- Frontiers in Pharmacology, 2025, p. 1, doi. 10.3389/fphar.2025.1545779
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- Article
An electric-field-assisted magnetic trap for cold molecular evaporative cooling: Toward molecular Bose–Einstein condensation.
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- International Journal of Modern Physics B: Condensed Matter Physics; Statistical Physics; Applied Physics, 2025, v. 39, n. 8, p. 1, doi. 10.1142/S0217979225500638
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- Article
Coumarin-1,2,3-Triazole Hybrids as Promising Antibacterial Agents: In silico Molecular Docking, ADMET and Molecular Dynamics Simulation Studies (Exploring in silico Antibacterial Potential of Coumarin-1,2,3-triazoles).
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- Indian Journal of Pharmaceutical Education & Research, 2024, v. 58, n. 4, p. 1242, doi. 10.5530/ijper.58.4.137
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- Article
Shikimate Kinase 1 from Klebsiella pneumoniae as a New Drug Target Enzyme: Insights from Comparative Modeling and Molecular Dynamics.
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- Indian Journal of Pharmaceutical Education & Research, 2024, v. 58, n. 4, p. 1110, doi. 10.5530/ijper.58.4.122
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- Article
Rational design of potent phosphopeptide binders to endocrine Snk PBD domain by integrating machine learning optimization, molecular dynamics simulation, binding energetics rescoring, and in vitro affinity assay.
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- European Biophysics Journal, 2025, v. 54, n. 1, p. 33, doi. 10.1007/s00249-024-01729-5
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- Article
Computational insights in CD58 binding to ASFV CD2v and in silico optimization of nanobody designs against the interface.
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- Open Veterinary Journal, 2025, v. 15, n. 1, p. 348, doi. 10.5455/OVJ.2025.v15.i1.33
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- Article
Directed evolution of antimicrobial peptides using multi-objective zeroth-order optimization.
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- Briefings in Bioinformatics, 2025, v. 26, n. 1, p. 1, doi. 10.1093/bib/bbae715
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- Article
TG-CDDPM: text-guided antimicrobial peptides generation based on conditional denoising diffusion probabilistic model.
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- Briefings in Bioinformatics, 2025, v. 26, n. 1, p. 1, doi. 10.1093/bib/bbae644
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- Article
The binding modes of brazilin and hematein from Caesalpinia sappan L. to Cutibacterium acnes lipase: Simulation studies.
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- PLoS ONE, 2025, v. 20, n. 3, p. 1, doi. 10.1371/journal.pone.0318706
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- Article
Electrical Resistivity of Zirconium in the Vicinity of Melting: Experiment and First-Principles Calculation.
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- High Temperature, 2024, v. 62, n. 1, p. 21, doi. 10.1134/S0018151X24700068
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- Article
Decoupling the chemical-ordering-dependent dislocation and diffusion contributions to creep in multi-principal element alloy.
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- 2025
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- Publication type:
- Report
The effect of pre-corrosion on corrosion inhibition performance and mechanism of quinoline quaternary ammonium salts.
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- Journal of Dispersion Science & Technology, 2025, v. 46, n. 3, p. 417, doi. 10.1080/01932691.2023.2294275
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- Article
Virtual melting and cyclic transformations between amorphous Si, Si I, and Si IV in a shear band at room temperature.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01537-1
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- Article
Glycine as a stabilizing osmolyte for Renilla luciferase: A kinetic and molecular dynamics analysis.
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- Biocatalysis & Biotransformation, 2025, v. 43, n. 1, p. 61, doi. 10.1080/10242422.2024.2404451
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- Article
Computational Development of Transmission-Blocking Vaccine Candidates Based on Fused Antigens of Pre- and Post-fertilization Gametocytes Against Plasmodium falciparum.
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- Bioinformatics & Biology Insights, 2025, p. 1, doi. 10.1177/11779322241306215
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- Article
Alpha-glucosidase inhibitory activities of furanoflavonoids isolated from Pongamia pinnata : DFT calculation, molecular modelling and in vitro studies.
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- Natural Product Communications, 2025, v. 20, n. 2, p. 1, doi. 10.1177/1934578X251321051
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- Article
Molecular dynamics simulation of the mechanical properties of multi-walled nanotube comprising X-graphene and Y-graphene with different stacking orders.
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- Journal of Mathematical Chemistry, 2025, v. 63, n. 3, p. 829, doi. 10.1007/s10910-024-01698-2
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- Article
Effect of grain size and temperature on the mechanical properties of nano-polycrystalline Fe-Bi complexes.
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- Journal of Nanoparticle Research, 2025, v. 27, n. 2, p. 1, doi. 10.1007/s11051-025-06244-y
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- Article
SOMNIFERINE EMERGING AS LEAD PHYTOCHEMICAL FROM WITHANIA SOMNIFERA TO TARGET CASP3, JUN, AND PTGS2 IN LUNG CANCER.
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- Acta Poloniae Pharmaceutica, 2024, v. 81, n. 5, p. 813, doi. 10.32383/appdr/196239
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- Article
Isolation and in silico investigation of cannflavins from Cannabis sativa leaves as potential anti-SARS-CoV-2 agents targeting the Papain-Like Protease.
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- Natural Product Research, 2025, v. 39, n. 5, p. 1081, doi. 10.1080/14786419.2023.2294111
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- Article
Exploring Holy Basil's Bioactive Compounds for T2DM Treatment: Docking and Molecular Dynamics Simulations with Human Omentin-1.
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- Cell Biochemistry & Biophysics, 2025, v. 83, n. 1, p. 793, doi. 10.1007/s12013-024-01511-6
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- Article
Structural Insight on Interaction of NMDA receptor with fentanyl, ketamine and Isoflurane: A Computational Study to Unravel Mode of Binding.
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- Cell Biochemistry & Biophysics, 2025, v. 83, n. 1, p. 669, doi. 10.1007/s12013-024-01499-z
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- Article
Molecular Dynamics Simulation Studies of Beta-Glucogallin and Dihydro Dehydro Coniferyl Alcohol from Syzygium cumini for its Antimicrobial Activity on Staphylococcus aureus.
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- Cell Biochemistry & Biophysics, 2025, v. 83, n. 1, p. 599, doi. 10.1007/s12013-024-01489-1
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- Article
Pomegranate Peel Extract as 6-Phosphogluconate Dehydrogenase (6PGD) Inhibitor for Treatment of Breast Cancer.
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- Cell Biochemistry & Biophysics, 2025, v. 83, n. 1, p. 537, doi. 10.1007/s12013-024-01485-5
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- Publication type:
- Article
Mechanisms of Luteolin Against Gastro-Esophageal Reflux Disease Based on Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulation.
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- Cell Biochemistry & Biophysics, 2025, v. 83, n. 1, p. 403, doi. 10.1007/s12013-024-01471-x
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- Article
Cholinergic Inhibition and Antioxidant Potential of Gongronema latifolium Benth Leaf in Neurodegeneration: Experimental and In Silico Study.
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- Cell Biochemistry & Biophysics, 2025, v. 83, n. 1, p. 1, doi. 10.1007/s12013-024-01467-7
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- Publication type:
- Article
Molecular screening and dynamics simulation reveal potential phytocompounds in Swertia chirayita targeting the UspA1 protein of Moraxella catarrhalis for COPD therapy.
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- PLoS ONE, 2025, v. 20, n. 2, p. 1, doi. 10.1371/journal.pone.0316275
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- Article
A pathogenic NR2F1 gene variant disrupts transcriptional activity and causes severe neurodevelopmental delay in Bosch-Boonstra-Schaaf syndrome.
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- 2025
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- Case Study
MUSHROOM DERIVED COMPOUNDS UNVEILED NARINGIN AS A POTENTIAL MULTI-TARGETED ANTI-BREAST CANCER COMPOUND - AN IN-SILICO APPROACH.
- Published in:
- Journal of Faculty of Pharmacy of Ankara University / Ankara Üniversitesi Eczacilik Fakültesi Dergisi, 2025, v. 49, n. 1, p. 21, doi. 10.33483/jfpau.1512113
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- Article
Exploring high-performance viscosity index improver polymers via high-throughput molecular dynamics and explainable AI.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01539-z
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- Article
化学组分和温度对水化硅铝酸钙凝胶结构及 力学性能影响的分子动力学研究.
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- Journal of China University of Petroleum, 2025, v. 49, n. 1, p. 211, doi. 10.3969/j.issn.1673-5005.2025.01.023
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- Article
活性纳米颗粒与岩石表面间微观力学作用 实验解析与润湿调控预测.
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- Journal of China University of Petroleum, 2025, v. 49, n. 1, p. 120, doi. 10.3969/j.issn.1673-5005.2025.01.012
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- Article
MurG as a potential target of quercetin in Staphylococcus aureus supported by evidence from subtractive proteomics and molecular dynamics.
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- Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-90395-4
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- Article
Identification of potential diagnostic targets and therapeutic strategies for anoikis-related biomarkers in lung squamous cell carcinoma using machine learning and computational virtual screening.
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- Frontiers in Pharmacology, 2025, p. 1, doi. 10.3389/fphar.2025.1500968
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- Article
Quantum evaluation of novel epoxides: molecular docking, dynamics simulation, pharmacokinetics, stereoselectivity, and mechanistic insights into cis-himachalone and cis-himachalol epoxidation.
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- Chemistry of Heterocyclic Compounds, 2024, v. 60, n. 11/12, p. 575, doi. 10.1007/s10593-025-03380-0
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- Article
Molecular docking, exploring diverse selectivities and mechanistic insights in the cycloaddition reaction between 3-benzoylpyrrolo-[1,2-a]quinoxaline-1,2,4(5H)-triones and butyl vinyl ether.
- Published in:
- Chemistry of Heterocyclic Compounds, 2024, v. 60, n. 11/12, p. 584, doi. 10.1007/s10593-025-03381-z
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- Article
Repurposing of apoptotic inducer drugs against Mycobacterium tuberculosis.
- Published in:
- Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-91096-8
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- Article
Study on the Transverse Vibration Characteristics of Phenine Nanotubes.
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- Nanomaterials (2079-4991), 2025, v. 15, n. 4, p. 300, doi. 10.3390/nano15040300
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- Article
Experimental and Kinetic Studies on the Conversion of Glucose to Levulinic Acid Catalyzed by Synergistic Cr/HZSM-5 in GVL/H 2 O Biphasic System.
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- Catalysts (2073-4344), 2025, v. 15, n. 2, p. 162, doi. 10.3390/catal15020162
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- Article