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Progesterone Receptor Modulators — Molecular Dynamics

research

IEEE-published molecular dynamics study of herbal contraceptive candidates as progesterone receptor modulators — Best Paper Award, ICIIBMS 2024.

Overview

First-author computational study using molecular dynamics to characterize herbal contraceptive compounds as progesterone receptor modulators. Published at ICIIBMS 2024 (Okinawa, Japan) and recognized with the conference Best Paper Award.

Approach

  • Built and equilibrated receptor–ligand systems in GROMACS
  • Analyzed binding stability, key interactions, and conformational changes vs. reference ligands
  • Connected structural insights to proposed modulatory mechanism

Publication

Molecular Dynamics Studies on Herbal Contraceptives as Progesterone Receptor Modulators — ICIIBMS 2024, IEEE Xplore (search title for DOI).

Undergraduate context

Conducted while an undergraduate researcher at BMS College of Engineering, alongside work on metabolomics, cell & gene therapy landscape analysis, and LRRK2 drug-discovery screening.