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Hydration of copper(II) amino acids complexes, lysine, and aspartic acid was studied by DFT and MD simulation methods. The distances between copper
Hydration of copper(II) amino acids complexes, lysine, and aspartic acid was studied by DFT and MD simulation methods. The distances between copper
Effect of liquid medium viscosity on laser cleaning of surface with artificial radioactive contaminationWe present a cleaning method for stainless steel surfaces coated to simulate radioactive
Carbon and proton Overhauser DNP from MD simulations and ab initio calculations: TEMPOL in acetone is computed through classical molecular dynamics (MD) simulations, whereas the contribution of distant spins
Hydration and self-aggregation of a neutral cosolute from dielectric relaxation spectroscopy and MD simulations: The case of 1,3-dimethylureaO molecules. Molecular dynamics (MD) simulations of selected solutions revealed a notable slowdown
Impact of sucrose as osmolyte on molecular dynamics of mouse acetylcholinesterase the time scale of sub-nano to nanoseconds, in comparison with molecular dynamics simulations
Carbon and proton Overhauser DNP from MD simulations and ab initio calculations: TEMPOL in acetone is computed through classical molecular dynamics (MD) simulations, whereas the contribution of distant spins
Electrochemical, DFT and MD simulation of newly synthesized triazolotriazepine derivatives as corrosion inhibitors for carbon steel in 1 M HCl chemical calculations and molecular dynamics simulations. In agreement with the experimental data
Features of spatial structures of cyclosporins D, E and G revealed by NMR and MD simulations was studied by molecular dynamics simulation. Structures of the molecules were characterised by nuclear
Dynamics and Self-Assembly of Bio-functionalized Gold Nanoparticles (AuNPs) in Solution: Reactive MD Simulations MD Simulations
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