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6. A dynamic coupling scheme for fluid system by combining lattice Boltzmann method and molecular dynamics.

7. DFT investigations on the influence of stacking on the electronic structure, absorption, and non-linear optical properties of 3,5-bis[4-(4-methylphenylcarbonyloxy)phenyl]-1,2,4-oxadiazole.

8. Synthesis, Characterization, Molecular Modeling Studies and Bioactivity of a Novel Bicyclic Compound of δ-lactam with Oxazepine Ring Containing Sulphur Substitute using an Economic Method.

9. High Performance Liquid Chromatography-Tandem Mass Spectrometric determination of carcinogen nitrosamine impurities from pharmaceuticals and DNA binding confirmation aided by molecular docking application.

10. Simulation of Solvatochromic Phenomena in Xanthione Using Explicit Solvent Methods.

11. Enhancing oil production via radical reactions during hydrothermal coliquefaction of biomass model compounds and plastics: A molecular dynamic simulation study.

12. Quantum Mechanics/Molecular Mechanics Simulations for Chiral-Selective Aminoacylation: Unraveling the Nature of Life.

13. Experimental Analysis and Hybrid-Optimization of Micro-ECDM Process Parameters to Enhance Micro-Machining Performances of Silica by Gaussian-Quantum-PSO.

14. Exploring the ability of the MD+FoldX method to predict SARS-CoV-2 antibody escape mutations using large-scale data

15. Comprehensive Analysis of the Effect of New Efficient and High Temperature Resistant Imidazoline Derivatives on the Corrosion Inhibition Performance of Q235: Experimental and Theoretical Studies.

16. Modelling of SARS-CoV-2 spike protein structures at varying pH values.

17. Water desalination, and energy consumption applications of 2D nano materials: hexagonal boron nitride, graphenes, and quantum dots.

18. Computational Multiscale Study of the Interaction Between the PDMS Polymer and Sunscreen-Related Pollutant Molecules.

19. Surface Plasmon Resonance Allows to Correlate Molecular Properties With Diffusion Coefficients of Linear Chain Alcohols.

20. Exploring the ability of the MD+FoldX method to predict SARS-CoV-2 antibody escape mutations using large-scale data.

21. Molecular Dynamics Insights into Mechanical Stability, Elastic Properties, and Fracture Behavior of PHOTH-Graphene.

22. Modeling UV/Vis Absorption Spectra of Food Colorants in Solution: Anthocyanins and Curcumin as Case Studies.

23. Silane-Modified MXene Nanosheets for Improved Anticorrosive Properties of Epoxy Coatings: A Combined Experimental and Computational Study.

24. Integrating atomistics and experiments in gaining deeper insights into fatigue crack propagation in silver.

25. The Role of Fe(III) in Selective Adsorption of Pullulan on Calcite Surfaces: Experimental Investigation and Molecular Dynamics Simulation.

26. 無焼成セラミックスのプロセス設計に関わるシミュレーション技術.

27. Cheminformatics-driven prediction of BACE-1 inhibitors: Affinity and molecular mechanism exploration

28. Evaluation of Taraxacum officinale phytoconstituents as potential JNK1 inhibitors: Perspectives from ADMET, molecular docking, molecular dynamics, and density functional theory

30. Role of diffusion tensor imaging of extra ocular muscles and orbital fat in Graves’s ophthalmopathy and relation to disease activity

31. Computational toolbox for the analysis of protein–glycan interactions

32. 6-Bromo quinazoline derivatives as cytotoxic agents: design, synthesis, molecular docking and MD simulation

33. In silico insights into the design of novel NR2B-selective NMDA receptor antagonists: QSAR modeling, ADME-toxicity predictions, molecular docking, and molecular dynamics investigations

34. Design of Novel Membranes for the Efficient Separation of Bee Alarm Pheromones in Portable Membrane Inlet Mass Spectrometric Systems.

35. Role of diffusion tensor imaging of extra ocular muscles and orbital fat in Graves's ophthalmopathy and relation to disease activity.

36. In silico insights into the design of novel NR2B-selective NMDA receptor antagonists: QSAR modeling, ADME-toxicity predictions, molecular docking, and molecular dynamics investigations.

37. MDFit: automated molecular simulations workflow enables high throughput assessment of ligands-protein dynamics.

38. Anti-corrosive properties of novel nano-B/N/S-doped and heterocycle-functionalized carbon dots: a combined DFT and MD simulation study.

39. 6-Bromo quinazoline derivatives as cytotoxic agents: design, synthesis, molecular docking and MD simulation.

40. Theoretically and Experimentally Exploring the Inhibition Effect of Imidazole Sulfonic Acid Derivatives with Multiple Adsorption Sites in 1.0 mol/L HCl.

41. Efficient photocatalytic degradation of antibiotics by binary heterojunction complex boron subphthalocyanine bromide/bismuth oxychloride.

42. Corrosion inhibition in 1M HCl of mild steel with Thymus leptobotrys Murb essential oil (TLMEO): electrochemical measurements and Density Function Theory (DFT) and Molecular Dynamics (MD) simulations.

43. Estimating Binding Energies of π-Stacked Aromatic Dimers Using Force Field-Driven Molecular Dynamics.

44. Oxidative Stress as a Target for Non-Pharmacological Intervention in MAFLD: Could There Be a Role for EVOO?

45. Advancing Tribological Understanding: Insights into In-Plane Wear and Edge Friction Mechanisms of Graphene and Its Derivatives

46. A Molecular Dynamics Study to Compute Glass Transition Temperature of Neat Epoxy

48. Robust Alignment Base on IKF for SINS/DVL Integrated Navigation System

50. Quantum Mechanics/Molecular Mechanics Simulations for Chiral-Selective Aminoacylation: Unraveling the Nature of Life