384 results on '"Lyubartsev, Alexander P."'
Search Results
2. Advanced in silico characterization of nanomaterials for nanoparticle toxicology
3. Biomolecular Adsorption on Nanomaterials: Combining Molecular Simulations with Machine Learning
4. Structural symmetry and membrane curvature sensing
5. Development of a bottom‐up coarse‐grained model for interactions of lipids with TiO2 nanoparticles.
6. Development of a bottom‐up coarse‐grained model for interactions of lipids with TiO2$$ {}_2 $$ nanoparticles
7. Multiscale modelling of bionano interface
8. Multiscale modeling reveals the ion-mediated phase separation of nucleosome core particles
9. Coarse-Grained Modeling Using Neural Networks Trained on Structural Data
10. Biomolecular Adsorprion at ZnS Nanomaterials: A Molecular Dynamics Simulation Study of the Adsorption Preferences, Effects of the Surface Curvature and Coating
11. Computationally based analysis of the energy efficiency of a CO2 capture process
12. Anesthetics mechanism on a DMPC lipid membrane model: Insights from molecular dynamics simulations
13. Force Fields for Biomembranes Simulations
14. Unperturbed hydrocarbon chains and liquid phase bilayer lipid chains: a computer simulation study
15. Phase equilibrium, dynamics and rheology of phospholipid-ethanol mixtures: A combined molecular dynamics, NMR and viscometry study
16. Neutron scattering study of polyamorphic THF · 17(H2O) – toward a generalized picture of amorphous states and structures derived from clathrate hydrates
17. Multiscale coarse-grained modelling of chromatin components: DNA and the nucleosome
18. Ab Initio Derived Classical Force Field for Molecular Dynamics Simulations of ZnO Surfaces in Biological Environment.
19. Neutron scattering study of polyamorphic THF·17(H2O) – toward a generalized picture of amorphous states and structures derived from clathrate hydrates.
20. Coarse-Grained Modeling of Nucleosomes and Chromatin
21. Inverse Monte Carlo Methods
22. Base sequence specificity of counterion binding to DNA: what can MD simulations tell us?
23. A Bottom-Up Coarse-Grained Model for Nucleosome–Nucleosome Interactions with Explicit Ions
24. On the Reduction of Molecular Degrees of Freedom in Computer Simulations
25. Supplementary data for 'A Bottom-Up Coarse-Grained Model for Nucleosome-Nucleosome Interactions with Explicit Ions'
26. Binding energy calculations for hevein–carbohydrate interactions using expanded ensemble molecular dynamics simulations
27. Water structure, dynamics and reactivity on a TiO2-nanoparticle surface: new insights from ab initio molecular dynamics
28. Exploring High-Pressure Transformations in Low-Z (H2, Ne) Hydrates at Low Temperatures
29. A new AMBER-compatible force field parameter set for alkanes
30. Water structure, dynamics and reactivity on a TiO2-nanoparticle surface: new insights from ab initio molecular dynamics.
31. Molecular dynamics simulations of local anesthetic articaine in a lipid bilayer
32. Cation-induced polyelectrolyte–polyelectrolyte attraction in solutions of DNA and nucleosome core particles
33. Atomistic Molecular Dynamics Simulations of Lipids Near TiO2 Nanosurfaces
34. Structural investigation of three distinct amorphous forms of Ar hydrate
35. Bottom-Up Coarse-Grained Modeling of DNA
36. Solute–Solvent Interactions in Aqueous Glycylglycine–CuCl2 Solutions: Acoustical and Molecular Dynamics Perspective
37. Pressure-induced amorphization of noble gas clathrate hydrates
38. First principles characterisation of bio–nano interface
39. Structural investigation of three distinct amorphous forms of Ar hydrate
40. Atomistic Perspective on Biomolecular Adsorption on Functionalized Carbon Nanomaterials under Ambient Conditions
41. First and Second Hydration Shell of Ni2+ Studied by Molecular Dynamics Simulations
42. Dynamical and structural properties of charged and uncharged lidocaine in a lipid bilayer
43. A molecular dynamics simulation study of polyamine– and sodium–DNA. Interplay between polyamine binding and DNA structure
44. Disease Prediction: Prediction of Chronic Inflammation for Inhaled Particles: the Impact of Material Cycling and Quarantining in the Lung Epithelium (Adv. Mater. 47/2020)
45. Prediction of Chronic Inflammation for Inhaled Particles: the Impact of Material Cycling and Quarantining in the Lung Epithelium
46. Optimization of Slipids Force Field Parameters Describing Headgroups of Phospholipids
47. Molecular dynamics simulations of dimethyl sulfoxide and dimethyl sulfoxide-water mixture
48. From the Roundabout of Molecular Events to Nanomaterial-Induced Chronic Inflammation Prediction
49. Modelling of interactions between Aβ(25–35) peptide and phospholipid bilayers: effects of cholesterol and lipid saturation
50. Modeling DNA Flexibility: Comparison of Force Fields from Atomistic to Multiscale Levels
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