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 Protein Hydrogen bond Adsorption Graphene Thermodynamic free energy Ion Carbon X-ray crystallography Docking (molecular) Density functional theory Molecular dynamics Gene Messenger RNA Western blot Apoptosis Acid Carboxylic acid PH Langmuir adsorption model Scanning electron microscope Electrode Entropy Wetting Hydrophobe Mass spectrometry Nitrogen Transmission electron microscopy Spectroscopy Infrared spectroscopy Enzyme Ligand Band gap HOMO/LUMO
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Publications tagged with this subject: 50

Note: Top 50 publications shown only. Open an item panel to view more info


1. Ordered quasi-two-dimensional structure of nanoparticles in semiflexible ring polymer brushes under compression

2. Structures and orientation-dependent interaction forces of titania nanowires using molecular dynamics simulations

3. Atomistic simulations on the axial nanowelding configuration and contact behavior between Ag nanowire and single-walled carbon nanotubes

4. StreAM-$$T_g$$ Tg : algorithms for analyzing coarse grained RNA dynamics based on Markov models of connectivity-graphs

5. A catalyst-free and green method for synthesis of 9-substituted-9H-diuracilopyrans in magnetized water: experimental aspects and molecular dynamics simulation

6. Room temperature nanojoining of Cu-Ag core-shell nanoparticles and nanowires

7. Lipid production and molecular dynamics simulation for regulation of accD gene in cyanobacteria under different N and P regimes

8. Effects of Cyclic Loading Performance on Grain Boundary Motion of Nanocrystalline Ni

9. Simulations of laser-induced dynamics in free-standing thin silicon films

10. Rapid insight into C60 influence on biological functions of proteins

11. A theoretical and experimental study of calcium, iron, zinc, cadmium, and sodium ions absorption by aspartame

12. Comparison of coarse-grained (MARTINI) and atomistic molecular dynamics simulations of $$\alpha $$ α and $$\beta $$ β toxin nanopores in lipid membranes

13. A potential new, stable state of the E-cadherin strand-swapped dimer in solution

14. Modeling resistive switching materials and devices across scales

15. Molecular and condition parameters dependent diffusion coefficient of water in poly(vinyl alcohol): a molecular dynamics simulation study

16. Molecular dynamics models and thermodynamic characteristics of hydrogen bonds in 1,2-ethanediol

17. Molecular dynamics investigations of the strengthening of Al-Cu alloys during thermal ageing

18. Thermal transport properties of graphyne nanotube and carbon nanotube hybrid structure: nonequilibrium molecular dynamics simulations

19. Reduced density-matrix functionals from many-particle theory

20. Breakdown of universal Lindemann criterion in the melting of Lennard-Jones polydisperse solids

21. Kinetic melting and crystallization stages of strongly superheated and supercooled metals

22. Intrinsic structural variability in GNRA-like tetraloops: insight from molecular dynamics simulation

23. Remarkable enhancement in failure stress and strain of penta-graphene via chemical functionalization

24. Metal-binding selectivity and coordination dynamics for cyanobacterial microcystins with Zn, Cu, Fe, Mg, and Ca

25. 3D structure of DKK1 indicates its involvement in both canonical and non-canonical Wnt pathways

26. Features of Cooperative Adsorption Described by Sticking Probability that Depends on the Number of Neighbors

27. Divergent effects of anesthetics on lipid bilayer properties and sodium channel function

28. Formation of an iron-containing catalytic nanoparticle during the three-phase Fischer–Tropsch synthesis: Molecular modeling

29. VP40 of the Ebola Virus as a Target for EboV Therapy: Comprehensive Conformational and Inhibitor Binding Landscape from Accelerated Molecular Dynamics

30. Buckling Behavior of Carbon Nanotubes Functionalized with Carbene under Physical Adsorption of Polymer Chains: a Molecular Dynamics Study

31. Molecular Dynamics Simulations of Adsorption of Polymer Chains on the Surface of BmNn Graphyne-Like Monolayers

32. Molecular dynamics simulation of the adsorption of polymer chains on CNTs, BNNTs and GaNNTs

33. Vibrational echo spectral observables and frequency fluctuations of hydration shell water around a fluoride ion from first principles simulations

34. Methylation-targeted specificity of the DNA binding proteins R.DpnI and MeCP2 studied by molecular dynamics simulations

35. Atomistic modeling of out-of-plane deformation of a propagating Griffith crack in graphene

36. Prediction of selective inhibition of neuraminidase from various influenza virus strains by potential inhibitors

37. Development of efficient size-dependent plate models for axial buckling of single-layered graphene nanosheets using molecular dynamics simulation

38. In-medium and isospin effects on eta production in heavy-ion collisions near threshold energies

39. Molecular dynamics simulation of the plastic behavior anisotropy of shock-compressed monocrystal nickel

40. Molecular modeling of the tetramerization domain of human potassium channel Kv10.2 in different oligomeric states

41. Anisotropic diffusion of water molecules in hydroxyapatite nanopores

42. Functional roles of T3.37 and S5.46 in the activation mechanism of the dopamine D1 receptor

43. Non-equilibrium molecular dynamics simulations of the transient Ludwig-Soret effect in a binary Lennard-Jones/spline mixture

44. Hydrogen mobility in transition zone silicates

45. Molecular dynamics simulation of the thermodynamic properties of mercury at pressures below 2.5 GPa and temperatures below 10000 K

46. Hydration structure of Na+ and Cl− ions in Tip3P water model

47. On hydrodynamic interpretation of folding of an α-helical protein

48. Rosetta Broker for membrane protein structure prediction: concentrative nucleoside transporter 3 and corticotropin-releasing factor receptor 1 test cases

49. Molecular dynamics simulations of the role of salinity and temperature on the hydrocarbon/water interfacial tension

50. Molecular dynamics simulations of the graphene sheet aggregation in dodecane


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