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Geometry-Based versus Small-Molecule Tracking Method for Tunnel Identification: Benefits and Pitfalls
[Image: see text] Different methods for tunnel identification, geometry-based and small-molecule tracking approaches, were compared to provide their benefits and pitfalls. Results obtained for both crystal structures and molecular dynamics (MD) simulations were analyzed to investigate if a more comp...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9795556/ https://www.ncbi.nlm.nih.gov/pubmed/36374085 http://dx.doi.org/10.1021/acs.jcim.2c00985 |