Calculation and properties of fractal descriptors for C2–C9 alkanes

Structural Fractal Analysis of the Active Site of Acetylcholinesterase in Complexes with Huperzine A, Galantamine, and Donepezil

“…The values of D within the IDH regions have fairly pronounced boundaries, which is mainly due to the difference in the numbers of atoms and the point symmetry groups of the structures under study. [38] It should be noted that D tot occupies an intermediate position between D min and D max . This result confirms the concept that the fractal dimension of an object is a complex property.…”

“…This approach allowed us to calculate and analyze the fractal dimensions and Hurst coefficients of a number of molecular systems. [38,39] We found that the values of D depend on the structure of molecules and can be used to study a structure-property relationship. The aim of this work is to study the structural changes in the active site of hAChE during the formation of complexes with a number of ligands by analyzing their fractal dimensions.…”

Algorithm for Solving an Optimization Problem for the Temperature Distribution on a Plate

“…Generally, the algorithm has been developed for temperature values depending on the thermal coefficients, but for the present simulations the thermal coefficients [7,8] are assumed to be constant for the considered temperature range: the conductivity is λ = 0.169 J/(cm s K), the specific heat is c V = 0.16 J/(g K), the density is ρ = 9.33 g/cm 3 , and the ratio of the resistivity to the square of the cross-section area is considered to be the same throughout the whole plate χ/S One can see from the figure 4a that the temperature profile is sensitive to the length of the wings. The function d (l) and the temperature field for l * are shown in figures 4b and 4c respectively.…”