MD Simulation Data for SLS Loading and Release with CeBTC-Modified CNT Nanocarriers

This dataset contains molecular dynamics (MD) simulation input and output files used in the study titled "In Silico and In Vitro Analysis of pH-Responsive SLS Delivery via CeBTC-Modified CNT Nanocarriers: Molecular Dynamic Simulation to Experimental Assessment". Simulations were performed using the Desmond engine for a 100 ns to 250 ns multistage protocol to investigate the structural stability and release behavior of sodium lignosulfonate (SLS) loaded onto CeBTC-functionalized carbon nanotubes (CNTs). The dataset includes system configuration files (.cms), parameter/job scripts (.msj, .sh), energy profiles (.ene), output logs, and select compressed outputs (.tgz) for analysis. These files support reproducibility and data transparency as per ACS JCIM guidelines. Note: Full trajectory files are included in this dataset to support complete reproducibility and detailed post-analysis. All input, output, and supporting simulation files required to replicate the molecular dynamics study are provided as part of this archive.