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Unbreaking Assemblies in Molecular Simulations with Periodic Boundaries
[Image: see text] In molecular simulations, periodic boundary conditions are typically used to avoid surface effects occurring at the boundaries of the simulation box. A consequence of this is that molecules and assemblies may appear split over the boundaries. Broken molecular assemblies make it dif...
| 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/PMC10268952/ https://www.ncbi.nlm.nih.gov/pubmed/37171034 http://dx.doi.org/10.1021/acs.jcim.2c01574 |