Formulation design and mechanism study of hydrogel based on computational pharmaceutics theories

Molecular dynamics investigation on synthesis of a pH- and temperature-sensitive carbon nanotube loaded with doxorubicin

“…To further understand the distribution of molecules around CNT, the radial distribution functions (RDF) of different molecular systems are calculated using the following equation 34 : where is the partial density of component A at a distance r from CNT, and is the average partial density of the A component in a sphere of radius r around CNT. Figure 4 B shows the calculation results, where the horizontal axis represents the distance r and the vertical axis corresponds to the RDF.…”

Molecular dynamics study on self-assembled dodecylphosphocholine nanomicelles used as drug delivery system for carrying curcumin

“…This means that the relationship between the two types of molecules gradually becomes intimate, and the intermolecular adhesion gradually strengthens. Figure 4(b) is the radial distribution function (RDF) [9] for DPC near curcumin. The function curve has a strong peak near 0.52 nm, which suggests that 0.52 nm is the typical spacing at which the interaction between the two kinds of molecules occurs.…”