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

By means of a computational method based on Density Functional Theory (DFT), using commercially available software, a novel method for simulating equilibrium geometry harmonic vibrational frequencies is proposed. Finasteride, Lamivudine, and Repaglinide were selected as model molecules to study the...

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Detalles Bibliográficos
Autores principales: Wang, Linjie, Zhang, Pengtu, Geng, Yali, Zhu, Zaisheng, Yuan, Shiling
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10304189/
https://www.ncbi.nlm.nih.gov/pubmed/37375193
http://dx.doi.org/10.3390/molecules28124638

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10304189/
https://www.ncbi.nlm.nih.gov/pubmed/37375193
http://dx.doi.org/10.3390/molecules28124638

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