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
    TLDR The new method provides more accurate vibrational frequencies for drug molecules than traditional models.
    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.
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      community Well here I am 3-4 years later.

      in Update  56 upvotes 2 years ago
      The conversation is about someone who has been taking finasteride for hair loss without success, considering switching to dutasteride or giving up treatment. Suggestions include trying dutasteride, microneedling, infrared therapy, multivitamins, and high-concentration topical solutions combining finasteride and dutasteride.

      community Drastic and sudden change in hair loss condition

      by OrlandoS in General  76 upvotes 1 year ago
      The user experienced increased hair loss and scalp itchiness despite using finasteride and plans to resume minoxidil and start microneedling. They are considering using clay, Aveda thickening tonic, and a beanie to manage the appearance of thinning hair.

      community Hair Loss Drugs Ranked in Order of Efficacy

      in Research/Science  67 upvotes 2 years ago
      Dutasteride is likely the most effective treatment for male pattern baldness, followed by finasteride and minoxidil in various forms and dosages. Users discuss personal experiences, dosages, and potential side effects, with some considering combining treatments for better results.
      Do i hop on finasteride and minoxidil?

      community Do i hop on finasteride and minoxidil?

      by Taylor in General  71 upvotes 3 months ago
      The user is concerned about hair loss and considering using finasteride and minoxidil after a doctor suggested a steroid for a dry scalp. They are worried the steroid won't prevent further hair loss.

      community Finasteride before and after 6 years

      in Progress Pictures  227 upvotes 1 year ago
      A user shared progress pictures after 6 years of using finasteride, showing maintained hair with no regrowth. Suggestions included possibly adding minoxidil and switching to dutasteride for better results.

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