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

    June 2023 in “ Molecules
    Linjie Wang, Pengtu Zhang, Yali Geng, Zaisheng Zhu, Shiling Yuan
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    Studysummary This study introduced a new computational method for simulating vibrational frequencies, finding that the multi-molecular fragment model showed the best agreement with experimental data for Finasteride, Lamivudine, and Repaglinide, outperforming traditional models in accuracy.
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