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Free-Energy Landscape and Rate Estimation of the Aromatic Ring Flips in Basic Pancreatic Trypsin Inhibitors Using Metadynamics
[Image: see text] Aromatic side chains (phenylalanine and tyrosine) of a protein flip by 180° around the C(β)–C(γ) axis (χ(2) dihedral of the side chain), producing two symmetry-equivalent states. The study of ring flip dynamics with nuclear magnetic resonance (NMR) experiments helps to understand l...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10569046/ https://www.ncbi.nlm.nih.gov/pubmed/37698852 http://dx.doi.org/10.1021/acs.jctc.3c00460 |