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ESR, STESR, DFT, and MD Study of the Dynamical Structure of Cucurbituril[7]–Spin Probe Guest–Host Complexes
[Image: see text] We study the molecular dynamics and structures of the guest–host complexes of cucurbituril, CB[7], with spin probes through the conventional electron spin resonance (ESR), saturation transfer ESR (STESR), density functional theory (DFT), and molecular dynamics (MD) computations. Pr...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2020
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7271031/ https://www.ncbi.nlm.nih.gov/pubmed/32548369 http://dx.doi.org/10.1021/acsomega.9b03772 |