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Coarse-Graining ddCOSMO through an Interface between Tinker and the ddX Library
[Image: see text] The domain decomposition conductor-like screening model is an efficient way to compute the solvation energy of solutes within a polarizable continuum medium in a linear scaling computational time. Despite its efficiency, the application to very large systems is still challenging. A...
| 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/PMC9639080/ https://www.ncbi.nlm.nih.gov/pubmed/36265187 http://dx.doi.org/10.1021/acs.jpcb.2c04579 |