## 3 Results
### Effect of Polymer Concentration on the Packaging of RTV Complexes  
To assess how well RTV integrates with the polymer matrix, we measured the radius of gyration (Rg) of the molecular inclusion model. Rg helps us understand how particles are dispersed by calculating their average distance from the molecule's center of mass.  
This measurement reveals whether the molecule is tightly packed or more dispersed, and provides insights into its flexibility, indicating how easily the molecule can change shape or move [47]. A lower Rg value suggests that the inclusion complex is more compact, stable, and cohesive throughout the simulation, which is beneficial for boosting the effectiveness of the drug in pharmaceutical applications. These results are important for evaluating the structural stability of RTV within a polymer matrix. The data also shed light on how well a polymer stabilizes and encapsulates RTV, which could enhance drug delivery and bioavailability. By tracking the Rg values over time, we can refine the formulation process and better understand how different polymers affect the physical properties of the drug complex. This detailed analysis supports the development of more stable and effective drug formulations, advancing the field of drug delivery systems.  
Figure 7 displays the fluctuations in the radius of gyration (Rg) over time in the simulated model. By the 100 ns mark, it becomes clear that the RTV-polymer inclusion complex at a 500 ppm concentration shows greater stability compared to the 2000 ppm concentration. At 500 ppm, each polymer has fewer interactions with other polymers and the methanol-water solvent system, leading to a more compact and stable conformation. Conversely, at 2000 ppm, the increased interactions among the polymers and between the polymers and the solvents result in a more open and flexible conformation. These findings underscore the significant effect of polymer concentration on the structural stability of the inclusion complex. The compact conformation observed at 500 ppm suggests that this concentration is more effective at preserving the structural integrity of the complex, which could enhance its functionality. On the other hand, the increased flexibility at 2000 ppm might indicate potential instability, possibly affecting the formulation's performance in real-world applications. The data highlight the need to carefully optimize polymer concentration to balance stability and flexibility, which is crucial for improving the effectiveness of drug formulations.  
Figure 6: Comparison of RDF data for Eudragit L100 and PVP K30 in water, as observed using molecular dynamics simulations.  
Additionally, we conducted a Solvent-Accessible Surface Area (SASA) analysis to assess the solubility of molecules in the methanol-water solvent system throughout a 100 ns simulation. An SASA analysis is crucial for understanding how molecules interact with their solvent environment [48]. It reveals which parts of the molecule are accessible to methanol-water and can form hydrogen bonds in contrast to areas that are not interacting. This provides valuable information about these molecules' hydrophobic and hydrophilic properties under different conditions, such as varying temperatures and pH levels. Figure 8 illustrates that there is a slight difference in solubility levels among the inclusion complexes tested. Overall, these complex systems show effective dissolution in the methanol-water mixture. This is likely due to the increased polarity of both RTV and the polymers, which enhances their stability during the simulation. The similar physical and chemical characteristics of Eudragit L100 and PVP K30 may also contribute to their comparable interactions with the solvents. These results highlight the importance of molecular interactions and solvent characteristics in influencing the solubility and stability of such complex systems.