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Reaction Coordinates for Conformational Transitions Using Linear Discriminant Analysis on Positions
[Image: see text] In this work, we demonstrate that Linear Discriminant Analysis (LDA) applied to atomic positions in two different states of a biomolecule produces a good reaction coordinate between those two states. Atomic coordinates of a macromolecule are a direct representation of a macromolecu...
| 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/PMC10373481/ https://www.ncbi.nlm.nih.gov/pubmed/37130367 http://dx.doi.org/10.1021/acs.jctc.3c00051 |