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PyConSolv: A Python Package for Conformer Generation of (Metal-Containing) Systems in Explicit Solvent
[Image: see text] We introduce PyConSolv, a freely available Python package that automates the generation of conformers of metal- and nonmetal-containing complexes in explicit solvent, through classical molecular dynamics simulations. Using a streamlined workflow and interfacing with widely used com...
| 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/PMC10498442/ https://www.ncbi.nlm.nih.gov/pubmed/37606893 http://dx.doi.org/10.1021/acs.jcim.3c00798 |