Dataset for "A Multiscale Computational Framework for Amitriptyline-Imprinted Polymer Design"

This dataset contains the computational data supporting the study entitled "A Multiscale Computational Framework for Amitriptyline-Imprinted Polymer Design". The repository includes input and output files for frontier molecular orbital (FMO) analysis performed using density functional theory (DFT) with ORCA 6.0, binding energy calculations carried out using the xTB methods implemented in ORCA 6.0, and molecular dynamics (MD) simulations performed with AMBER24. The repository contains optimized molecular structures, ORCA input and output files, AMBER topology and coordinate files, MD input parameter files, and representative analysis results. Molecular dynamics analyses include coordination number (CN) calculations used to evaluate intermolecular interactions throughout the simulations. Molecular dynamics trajectory files are not included, as they are not required to reproduce the analyses reported in the associated publication.