Reconstructing the infrared spectrum of a peptide from representative conformers of the full canonical ensemble
Infrared spectroscopy is widely used for detailed insights into the three-dimensional molecular structure of biomolecules, however, the accurate description of experimental data by theoretical approaches remains challenging due to the dynamic processes that occur in biomolecules. Here, the authors r...
| Main Authors: | , , , , , , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2023-03-01
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| Series: | Communications Chemistry |
| Online Access: | https://doi.org/10.1038/s42004-023-00835-3 |