Works matching DE "MOLECULAR dynamics"
Results: 5000
Decoupling the chemical-ordering-dependent dislocation and diffusion contributions to creep in multi-principal element alloy.
- Published in:
- 2025
- By:
- Publication type:
- Report
The effect of pre-corrosion on corrosion inhibition performance and mechanism of quinoline quaternary ammonium salts.
- Published in:
- Journal of Dispersion Science & Technology, 2025, v. 46, n. 3, p. 417, doi. 10.1080/01932691.2023.2294275
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- Publication type:
- Article
Virtual melting and cyclic transformations between amorphous Si, Si I, and Si IV in a shear band at room temperature.
- Published in:
- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01537-1
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- Publication type:
- 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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- Publication type:
- 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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- Publication type:
- Article
Alpha-glucosidase inhibitory activities of furanoflavonoids isolated from Pongamia pinnata : DFT calculation, molecular modelling and in vitro studies.
- Published in:
- Natural Product Communications, 2025, v. 20, n. 2, p. 1, doi. 10.1177/1934578X251321051
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- Publication type:
- 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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- Publication type:
- 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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- Publication type:
- 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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- Publication type:
- Article
Isolation and in silico investigation of cannflavins from Cannabis sativa leaves as potential anti-SARS-CoV-2 agents targeting the Papain-Like Protease.
- Published in:
- Natural Product Research, 2025, v. 39, n. 5, p. 1081, doi. 10.1080/14786419.2023.2294111
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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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- Publication type:
- Article
A pathogenic NR2F1 gene variant disrupts transcriptional activity and causes severe neurodevelopmental delay in Bosch-Boonstra-Schaaf syndrome.
- Published in:
- 2025
- By:
- Publication type:
- 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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- Publication type:
- Article
Exploring high-performance viscosity index improver polymers via high-throughput molecular dynamics and explainable AI.
- Published in:
- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01539-z
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- Publication type:
- 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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- Publication type:
- 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.
- Published in:
- 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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- Publication type:
- 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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- Publication type:
- 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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- Publication type:
- Article
Quantum evaluation of novel epoxides: molecular docking, dynamics simulation, pharmacokinetics, stereoselectivity, and mechanistic insights into cis-himachalone and cis-himachalol epoxidation.
- Published in:
- Chemistry of Heterocyclic Compounds, 2024, v. 60, n. 11/12, p. 575, doi. 10.1007/s10593-025-03380-0
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- Publication type:
- 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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- Publication type:
- 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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- Publication type:
- Article
Study on the Transverse Vibration Characteristics of Phenine Nanotubes.
- Published in:
- Nanomaterials (2079-4991), 2025, v. 15, n. 4, p. 300, doi. 10.3390/nano15040300
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- Publication type:
- 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.
- Published in:
- Catalysts (2073-4344), 2025, v. 15, n. 2, p. 162, doi. 10.3390/catal15020162
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- Publication type:
- Article
Engineering of Cyclodextrin Glucosyltransferase from Paenibacillus macerans for Improved Regioselectivity and Product Specificity Toward Hydroxyflavone Glycosylation.
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- Catalysts (2073-4344), 2025, v. 15, n. 2, p. 120, doi. 10.3390/catal15020120
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- Publication type:
- Article
Quantitative Characterization and Prediction of the Binding Determinants and Immune Escape Hotspots for Groups of Broadly Neutralizing Antibodies Against Omicron Variants: Atomistic Modeling of the SARS-CoV-2 Spike Complexes with Antibodies.
- Published in:
- Biomolecules (2218-273X), 2025, v. 15, n. 2, p. 249, doi. 10.3390/biom15020249
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- Publication type:
- Article
Computational Elucidation of a Monobody Targeting the Phosphatase Domain of SHP2.
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- Biomolecules (2218-273X), 2025, v. 15, n. 2, p. 217, doi. 10.3390/biom15020217
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- Publication type:
- Article
The Inhibitory Effect of Peptide Hydrolysate of Type I Collagen Derived from Pig Skin on Melanogenesis in B16F10 Melanoma Cells.
- Published in:
- Biomolecules (2218-273X), 2025, v. 15, n. 2, p. 220, doi. 10.3390/biom15020220
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- Publication type:
- Article
Integrated Clinomics and Molecular Dynamics Simulation Approaches Reveal the SAA1.1 Allele as a Biomarker in Alkaptonuria Disease Severity.
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- Biomolecules (2218-273X), 2025, v. 15, n. 2, p. 194, doi. 10.3390/biom15020194
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- Publication type:
- Article
Molecular Dynamics Investigation on Grain Size-Dependent Superelastic Behavior of CuZr Shape Memory Alloys.
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- Metals (2075-4701), 2025, v. 15, n. 2, p. 142, doi. 10.3390/met15020142
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- Publication type:
- Article
Design, Synthesis, and Mechanistic Anticancer Evaluation of New Pyrimidine-Tethered Compounds.
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- Pharmaceuticals (14248247), 2025, v. 18, n. 2, p. 270, doi. 10.3390/ph18020270
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- Publication type:
- Article
Targeting Plasmodium falciparum Schizont Egress Antigen-1 in Infected Red Blood Cells: Docking-Based Fingerprinting, Density Functional Theory, Molecular Dynamics Simulations, and Binding Free Energy Analysis.
- Published in:
- Pharmaceuticals (14248247), 2025, v. 18, n. 2, p. 237, doi. 10.3390/ph18020237
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- Publication type:
- Article
Design, Synthesis, and Computational Evaluation of 3,4-Dihydroquinolin-2(1H)-One Analogues as Potential VEGFR2 Inhibitors in Glioblastoma Multiforme.
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- Pharmaceuticals (14248247), 2025, v. 18, n. 2, p. 233, doi. 10.3390/ph18020233
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- Publication type:
- Article
Repurposing FDA-Approved Agents to Develop a Prototype Helicobacter pylori Shikimate Kinase (HPSK) Inhibitor: A Computational Approach Using Virtual Screening, MM-GBSA Calculations, MD Simulations, and DFT Analysis.
- Published in:
- Pharmaceuticals (14248247), 2025, v. 18, n. 2, p. 174, doi. 10.3390/ph18020174
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- Publication type:
- Article
Advances in Graphene-Based Materials for Metal Ion Sensing and Wastewater Treatment: A Review.
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- Environments (2076-3298), 2025, v. 12, n. 2, p. 43, doi. 10.3390/environments12020043
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- Publication type:
- Article
Molecular dynamics study of grain boundaries as defect sinks under irradiation in LiAlO<sub>2</sub> and LiAl<sub>5</sub>O<sub>8</sub>.
- Published in:
- NPJ Materials Degradation, 2025, v. 9, n. 1, p. 1, doi. 10.1038/s41529-025-00565-y
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- Publication type:
- Article
分子动力学模拟NaCl对木瓜蛋白酶活性的影响.
- Published in:
- China Brewing, 2025, v. 44, n. 1, p. 163, doi. 10.11882/j.issn.0254-5071.2025.01.024
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- Publication type:
- Article
Li-Ion Mobility and Solvation Structures in Concentrated Poly(ethylene carbonate) Electrolytes: A Molecular Dynamics Simulation Study.
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- Batteries, 2025, v. 11, n. 2, p. 52, doi. 10.3390/batteries11020052
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- Publication type:
- Article
Effects of strain rate on the superelasticity of polycrystalline NiTi shape memory alloy with microvoids: constitutive modeling and molecular dynamics.
- Published in:
- Acta Mechanica, 2025, v. 236, n. 2, p. 1381, doi. 10.1007/s00707-025-04223-x
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- Publication type:
- Article
Immunoinformatic evaluation for the development of a potent multi-epitope vaccine against bacterial vaginosis caused by Gardnerella vaginalis.
- Published in:
- PLoS ONE, 2025, v. 20, n. 2, p. 1, doi. 10.1371/journal.pone.0316699
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- Publication type:
- Article
A Study on the Formation Process of Fe Clusters During Insulation of Cu95Fe5 Alloy.
- Published in:
- Processes, 2025, v. 13, n. 2, p. 557, doi. 10.3390/pr13020557
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- Publication type:
- Article
Molecular Dynamics Study on the Nature of near Miscibility and the Role of Minimum Miscibility Pressure Reducer.
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- Processes, 2025, v. 13, n. 2, p. 535, doi. 10.3390/pr13020535
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- Publication type:
- Article
Molecular Dynamics Simulation of Phase Behavior of Fluid in Confined Nanopores.
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- Processes, 2025, v. 13, n. 2, p. 506, doi. 10.3390/pr13020506
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- Publication type:
- Article
Molecular Dynamics Simulation of the Thermal Treatment of the Ara h 6 Peanut Protein.
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- Processes, 2025, v. 13, n. 2, p. 434, doi. 10.3390/pr13020434
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- Publication type:
- Article
Study on the Corrosion Behavior of Graphite Materials in Molten CuSn Alloy.
- Published in:
- Processes, 2025, v. 13, n. 2, p. 381, doi. 10.3390/pr13020381
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- Publication type:
- Article
Heatstroke-Induced Inflammatory Response and Therapeutic Biomarkers.
- Published in:
- Biomedicines, 2025, v. 13, n. 2, p. 261, doi. 10.3390/biomedicines13020261
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- Publication type:
- Article
Unsupervised identification of crystal defects from atomistic potential descriptors.
- Published in:
- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01544-2
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- Publication type:
- Article
透骨消痛胶囊异病同治关节炎 : 网络药理学, 分子对接及分子动力学模拟分析.
- Published in:
- Chinese Journal of Tissue Engineering Research / Zhongguo Zuzhi Gongcheng Yanjiu, 2025, v. 29, n. 24, p. 5093, doi. 10.12307/2025.729
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- Publication type:
- Article
Improving activity of GenB3 and GenB4 in gentamicin dideoxygenation biosynthesis by semi-rational engineering.
- Published in:
- Microbial Cell Factories, 2025, v. 24, n. 1, p. 1, doi. 10.1186/s12934-025-02678-0
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- Publication type:
- Article
Combining Subtractive Genomics with Computer-Aided Drug Discovery Techniques to Effectively Target S. sputigena in Periodontitis.
- Published in:
- Computation, 2025, v. 13, n. 2, p. 34, doi. 10.3390/computation13020034
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- Publication type:
- Article
Bioinformatics-Driven Structural and Pharmacological Analysis of SLITRK1 in Tourette Syndrome: Impact of S656M Mutation Using Molecular Dynamics, Docking, and Reinforcement Learning.
- Published in:
- Computation, 2025, v. 13, n. 2, p. 29, doi. 10.3390/computation13020029
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- Publication type:
- Article