Harmonic Vibrational Frequency Simulation of Pharmaceutical Molecules via a Novel Multi-Molecular Fragment Interception Method

The study introduces a novel multi-molecular fragment interception method for simulating harmonic vibrational frequencies of pharmaceutical molecules, specifically finasteride (FIN), lamivudine (LAM), and repaglinide (REP). This method significantly outperforms traditional single-molecular and central-molecular models by providing more accurate vibrational frequencies with lower mean absolute error (MAE) and root mean square error (RMSE) values. The multi-molecular model retains accurate intermolecular interactions and environmental effects, leading to better alignment with experimental data. Despite requiring more computational time, this method offers a more precise approach for infrared spectroscopic analysis, crucial for drug design and structural characterization.