Cargando…
Impact of conformation and intramolecular interactions on vibrational circular dichroism spectra identified with machine learning
Vibrational Circular Dichroism (VCD) spectra often differ strongly from one conformer to another, even within the same absolute configuration of a molecule. Simulated molecular VCD spectra typically require expensive quantum chemical calculations for all conformers to generate a Boltzmann averaged t...
| Autores principales: | , , , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Nature Publishing Group UK
2023
|
| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10338531/ https://www.ncbi.nlm.nih.gov/pubmed/37438485 http://dx.doi.org/10.1038/s42004-023-00944-z |