International Journal of Scientific Research and Engineering Development

The present work reports a comprehensive in silico investigation of the conformational stability, electronic distribution, and vibrational properties of the protein-related molecule with molecular formula C₂₉H₃₁N₇O, employing state-of-the-art quantum chemical methods. Geometry optimization of the molecule was carried out using Density Functional Theory (DFT) to obtain the most stable conformer, followed by detailed analysis of bond lengths, bond angles, and dihedral angles to elucidate its three-dimensional structural arrangement. The absence of imaginary vibrational frequencies confirms that the optimized geometry corresponds to a true minimum on the potential energy surface, indicating high conformational stability.
The electronic properties of the molecule were examined through frontier molecular orbital (HOMO–LUMO) analysis, providing valuable insight into charge distribution, intramolecular charge transfer, and chemical reactivity. The calculated HOMO–LUMO energy gap suggests moderate kinetic stability and potential biological activity, which are essential characteristics for protein-related bioactive molecules. Global reactivity descriptors, including electronegativity, chemical hardness, softness, and electrophilicity index, were derived to further assess the reactive behavior of the molecule.
Vibrational frequency calculations were performed to simulate the infrared (IR) spectrum, enabling assignment of characteristic vibrational modes associated with functional groups such as N–H, C–H, C=N, and C=O stretching and bending vibrations. The theoretical IR spectrum shows good internal consistency with expected vibrational features of nitrogen-rich protein-like systems. Overall, this in silico study provides a detailed understanding of the structural integrity, electronic behavior, and vibrational characteristics of the protein molecule C₂₉H₃₁N₇O, offering a reliable theoretical foundation for its potential applications in biochemical and pharmaceutical research.

Dr. Devidutta Maurya,"In Silico Investigation of Conformational Stability, Electronic Distribution and Vibrational Properties of The Protein Molecule C29H31N7O" International Journal of Scientific Research and Engineering Development, V9(1): Page(122-136) Jan-Feb 2026. ISSN: 2581-7175. www.ijsred.com. Published by Scientific and Academic Research Publishing.