Works matching Molecular Dynamics Simulations
Results: 5000
Molecular dynamics simulation and steered molecular dynamics simulation on irisin dimers.
- Published in:
- Journal of Molecular Modeling, 2018, v. 24, n. 4, p. 1, doi. 10.1007/s00894-018-3609-8
- By:
- Publication type:
- Article
TKX-50/MDNI共晶的分子动力学模拟.
- Published in:
- Chinese Journal of Explosives & Propellants, 2024, v. 47, n. 2, p. 131, doi. 10.14077/j.issn.1007-7812.202309008
- By:
- Publication type:
- Article
氧化石墨烯对水泥基材料力学性能的影响 及分子动力学模拟.
- Published in:
- Journal of Guilin University of Technology, 2024, v. 44, n. 3, p. 446, doi. 10.3969/j.issn.1674-9057.2024.03.008
- By:
- Publication type:
- Article
基于反应分子动力学的超临界多元热流体 发生规律及物性变化特征.
- Published in:
- Journal of Northeast Petroleum University, 2024, v. 48, n. 6, p. 98, doi. 10.3969/j.issn.2095-4107.2024.06.007
- By:
- Publication type:
- Article
基于分子对接和分子动力学模拟技术筛选 SARS-CoV-2 3CL 蛋白酶抑制剂.
- Published in:
- Journal of Shenyang Pharmaceutical University, 2023, v. 40, n. 8, p. 1069, doi. 10.14066/j.cnki.cn21-1349/r.2021.0072
- By:
- Publication type:
- Article
纳米连接过程的分子动力学模拟研究进展.
- Published in:
- China Mechanical Engineering, 2019, v. 30, n. 4, p. 486, doi. 10.3969/j.issn.1004-132X.2019.04.016
- By:
- Publication type:
- Article
三种糖基化中间产物与小牛胸腺 DNA 相互作用的 多光谱和分子动力学模拟.
- Published in:
- Journal of Nanchang University (Natural Science), 2023, v. 47, n. 3, p. 243
- By:
- Publication type:
- Article
基于长链疏水单体的新型疏水缔合聚合物的 分子动力学模拟.
- Published in:
- Oilfield Chemistry, 2023, v. 40, n. 2, p. 249, doi. 10.19346/j.cnki.1000-4092.2023.02.010
- By:
- Publication type:
- Article
Formation Mechanism of Ion Channel in Channelrhodopsin-2: Molecular Dynamics Simulation and Steering Molecular Dynamics Simulations.
- Published in:
- International Journal of Molecular Sciences, 2019, v. 20, n. 15, p. 3780, doi. 10.3390/ijms20153780
- By:
- Publication type:
- Article
Theoretical Investigation of Interaction of Sorbitol Molecules with Alcohol Dehydrogenase in Aqueous Solution Using Molecular Dynamics Simulation.
- Published in:
- Cell Biochemistry & Biophysics, 2011, v. 59, n. 2, p. 79, doi. 10.1007/s12013-010-9116-x
- By:
- Publication type:
- Article
Double Lattice Potential for Molecular Dynamics Simulation of Silicon with Demonstrated Validity.
- Published in:
- Journal of Materials Science & Engineering (1673-2812), 2022, v. 40, n. 6, p. 974, doi. 10.14136/j.cnki.issn1673-2812.2022.06.009
- By:
- Publication type:
- Article
Prediction of the Mechanism of Sodium Butyrate against Radiation-Induced Lung Injury in Non-Small Cell Lung Cancer Based on Network Pharmacology and Molecular Dynamic Simulations and Molecular Dynamic Simulations.
- Published in:
- Frontiers in Oncology, 2022, v. 12, p. 1, doi. 10.3389/fonc.2022.809772
- By:
- Publication type:
- Article
基于多种群差分进化算法的分子动力学 聽 模拟体系中局部晶体结构识别.
- Published in:
- Journal of Southeast University / Dongnan Daxue Xuebao, 2022, v. 52, n. 1, p. 189, doi. 10.3969/j.issn.1001-0505.2022.01.024
- By:
- Publication type:
- Article
基于分子动力学模拟的天然橡胶黏弹性材料力学行为.
- Published in:
- Journal of Southeast University / Dongnan Daxue Xuebao, 2021, v. 51, n. 3, p. 365, doi. 10.3969/j.issn.1001-0505.2021.03.001
- By:
- Publication type:
- Article
石墨烯改性沥青界面力学性能的分子动力学模拟.
- Published in:
- Journal of Functional Materials / Gongneng Cailiao, 2021, v. 52, n. 12, p. 12129, doi. 10.3969/ji.ssn.1001-9731.2021.12.021
- By:
- Publication type:
- Article
Mechanisms of Luteolin Against Gastro-Esophageal Reflux Disease Based on Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulation.
- Published in:
- Cell Biochemistry & Biophysics, 2025, v. 83, n. 1, p. 403, doi. 10.1007/s12013-024-01471-x
- By:
- Publication type:
- Article
Integrated Clinomics and Molecular Dynamics Simulation Approaches Reveal the SAA1.1 Allele as a Biomarker in Alkaptonuria Disease Severity.
- Published in:
- Biomolecules (2218-273X), 2025, v. 15, n. 2, p. 194, doi. 10.3390/biom15020194
- By:
- 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
- By:
- Publication type:
- Article
Thermodynamic, Transport, and Viscoelastic Properties of PBX-9501 Binder: A Molecular Dynamics Simulations Study.
- Published in:
- Journal of Energetic Materials, 2008, v. 26, n. 2, p. 115, doi. 10.1080/07370650701801937
- By:
- Publication type:
- Article
Investigation of Lithium-Ion Diffusion in LiCoPO<sub>4</sub> Cathode Material by Molecular Dynamics Simulation.
- Published in:
- Journal of Structural Chemistry, 2019, v. 60, n. 5, p. 727, doi. 10.1134/S0022476619050044
- By:
- Publication type:
- Article
分子动力学模拟巴氏合金界面磁性液体润滑行为.
- Published in:
- Lubrication Engineering (0254-0150), 2024, v. 49, n. 5, p. 45, doi. 10.3969/j.issn..0254-0150.2024.05.007
- By:
- Publication type:
- Article
基于分子动力学模拟的多主元合金滑动摩擦学行为研究.
- Published in:
- Lubrication Engineering (0254-0150), 2024, v. 49, n. 5, p. 36, doi. 10.3969/j.issn..0254-0150.2024.05.006
- By:
- Publication type:
- Article
碳纳米管/丁月青橡胶复合材料力学及摩擦性能的分子动力学模拟.
- Published in:
- Lubrication Engineering (0254-0150), 2022, v. 47, n. 8, p. 21, doi. 10.3969/j.issn.0254-0150.2022.08.004
- By:
- Publication type:
- Article
AuNiCu 合金摩擦磨损的分子动力学模拟.
- Published in:
- Precious Metals / Guijinshu, 2023, v. 44, n. 3, p. 57
- By:
- Publication type:
- Article
Molecular docking analysis and molecular dynamics simulation study of ameltolide analogous as a sodium channel blocker.
- Published in:
- Turkish Journal of Chemistry, 2015, v. 39, n. 2, p. 306, doi. 10.3906/kim-1402-37
- By:
- Publication type:
- Article
Investigation of the potential mechanism of the Shugan Xiaozhi decoction for the treatment of nonalcoholic fatty liver disease based on network pharmacology, molecular docking and molecular dynamics simulation.
- Published in:
- PeerJ, 2022, p. 1, doi. 10.7717/peerj.14171
- By:
- Publication type:
- Article
Antibacterial Potential of Trihydroxycyclohexa-2,4-Diene-1-Carboxylic Acid: Insight from DFT, Molecular Docking, and Molecular Dynamic Simulation.
- Published in:
- Polycyclic Aromatic Compounds, 2024, v. 44, n. 3, p. 2128, doi. 10.1080/10406638.2023.2214280
- By:
- Publication type:
- Article
Investigating the role of temperature and moisture on the degradation of 3D-printed polymethyl methacrylate dental materials through molecular dynamics simulations.
- Published in:
- Scientific Reports, 2024, v. 14, n. 1, p. 1, doi. 10.1038/s41598-024-77736-5
- By:
- Publication type:
- Article
Exploring hydrophobicity or hydrophilicity of borophene surface via reactive molecular dynamics simulation.
- Published in:
- Scientific Reports, 2024, v. 14, n. 1, p. 1, doi. 10.1038/s41598-024-71793-6
- By:
- Publication type:
- 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.
- Published in:
- Scientific Reports, 2024, v. 14, n. 1, p. 1, doi. 10.1038/s41598-024-70937-y
- By:
- Publication type:
- Article
The protective effect of ginsenoside Rg1 against sepsis-induced lung injury through PI3K-Akt pathway: insights from molecular dynamics simulation and experimental validation.
- Published in:
- Scientific Reports, 2024, v. 14, n. 1, p. 1, doi. 10.1038/s41598-024-66908-y
- By:
- Publication type:
- Article
Imidazole[1,5-a]pyridine derivatives as EGFR tyrosine kinase inhibitors unraveled by umbrella sampling and steered molecular dynamics simulations.
- Published in:
- Scientific Reports, 2024, v. 14, n. 1, p. 1, doi. 10.1038/s41598-024-62743-3
- By:
- Publication type:
- Article
Molecular dynamics simulation studies on the specific regulation of PTPN18 to the HER2 phospho‐peptides.
- Published in:
- Journal of Molecular Recognition, 2021, v. 34, n. 7, p. 1, doi. 10.1002/jmr.2890
- By:
- Publication type:
- Article
Influence of dendrimer surface chemistry and pH on the binding and release pattern of chalcone studied by molecular dynamics simulations.
- Published in:
- Journal of Molecular Recognition, 2019, v. 32, n. 1, p. N.PAG, doi. 10.1002/jmr.2757
- By:
- Publication type:
- Article
Study on Chip Formation Mechanism of Single Crystal Copper Using Molecular Dynamics Simulations.
- Published in:
- Nanoscale Research Letters, 2022, v. 17, n. 1, p. 1, doi. 10.1186/s11671-022-03731-2
- By:
- Publication type:
- Article
Molecular dynamics simulation of halogen bonding in Cl<sub>2</sub>, BrCl, and mixed Cl<sub>2</sub>/Br<sub>2</sub> clathrate hydrates.
- Published in:
- Canadian Journal of Chemistry, 2015, v. 93, n. 8, p. 864, doi. 10.1139/cjc-2014-0593
- By:
- Publication type:
- Article
Investigations on the mechanisms of interactions between matrix metalloproteinase 9 and its flavonoid inhibitors using a combination of molecular docking, hybrid quantum mechanical/molecular mechanical calculations, and molecular dynamics simulations.
- Published in:
- Canadian Journal of Chemistry, 2014, v. 92, n. 9, p. 821, doi. 10.1139/cjc-2014-0180
- By:
- Publication type:
- Article
Mechanisms of Rehmannioside A Against Systemic Lupus Erythematosus Based on Network Pharmacology, Molecular Docking and Molecular Dynamics Simulation.
- Published in:
- Cell Biochemistry & Biophysics, 2024, v. 82, n. 4, p. 3489, doi. 10.1007/s12013-024-01435-1
- By:
- Publication type:
- Article
Molecular Mechanism of Yangshen Maidong Decoction in the Treatment of Chronic Heart Failure based on Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulations.
- Published in:
- Cell Biochemistry & Biophysics, 2024, v. 82, n. 2, p. 1433, doi. 10.1007/s12013-024-01297-7
- By:
- Publication type:
- Article
Identification of Phytochemicals Targeting c-Met Kinase Domain using Consensus Docking and Molecular Dynamics Simulation Studies.
- Published in:
- Cell Biochemistry & Biophysics, 2018, v. 76, n. 1/2, p. 135, doi. 10.1007/s12013-017-0821-6
- By:
- Publication type:
- Article
Analysis of Species-Selectivity of Human, Mouse and Rat Cytochrome P450 1A and 2B Subfamily Enzymes using Molecular Modeling, Docking and Dynamics Simulations.
- Published in:
- Cell Biochemistry & Biophysics, 2018, v. 76, n. 1/2, p. 91, doi. 10.1007/s12013-017-0791-8
- By:
- Publication type:
- Article
The use of chlorogenic acid and its analogues as inhibitors: an investigation of the inhibition of sortase A of Staphylococcus aureus using molecular docking and dynamic simulation.
- Published in:
- Biotechnology Letters, 2016, v. 38, n. 8, p. 1341, doi. 10.1007/s10529-016-2112-5
- By:
- Publication type:
- Article
Computation of some thermodynamics, transport, structural properties, and new equation of state for fluid neon using a new intermolecular potential from molecular dynamics simulation.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 127, n. 5/6, p. 573, doi. 10.1007/s00214-010-0751-5
- By:
- Publication type:
- Article
Combined ab initio and classical molecular dynamics simulations of alkyl-lithium aggregates in ethereal solutions.
- Published in:
- 2008
- By:
- Publication type:
- Letter
纳米 ZnO 改性聚丙烯热力学性能的 分子动力学模拟.
- Published in:
- Acta Materiae Compositae Sinica, 2024, v. 41, n. 1, p. 485, doi. 10.13801/j.cnki.fhclxb.20230516.002
- By:
- Publication type:
- Article
纤维素纳米晶须水泥基复合材料试验及 分子动力学模拟.
- Published in:
- Acta Materiae Compositae Sinica, 2023, v. 40, n. 9, p. 5315, doi. 10.13801/j.cnki.fhclxb.20221226.001
- By:
- Publication type:
- Article
分子动力学方法在金属材料动态响应研究中的应用.
- Published in:
- Chinese Journal of High Pressure Physics, 2019, v. 33, n. 3, p. 1, doi. 10.11858/gywlxb.20190750
- By:
- Publication type:
- Article
DNTF与PMMA热稳定性和力学性能的 分子动力学模拟.
- Published in:
- Chinese Journal of Explosives & Propellants, 2023, v. 46, n. 6, p. 518, doi. 10.14077/j.issn.1007-7812.202303025
- By:
- Publication type:
- Article
分子动力学模拟研究 对£-CL-20结晶 体形貌的.
- Published in:
- Chinese Journal of Explosives & Propellants, 2021, v. 44, n. 4, p. 447, doi. 10.14077/j.issn.1007-7812.202105011
- By:
- Publication type:
- Article
基于分子动力学模拟的木材细胞壁与水分相互作用研究进展.
- Published in:
- Polymer Materials Science & Engineering, 2024, v. 40, n. 8, p. 165, doi. 10.16865/j.cnki.1000-7555.2024.0151
- By:
- Publication type:
- Article