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TorsiFlex: an automatic generator of torsional conformers. Application to the twenty proteinogenic amino acids
In this work, we introduce TorsiFlex, a user-friendly software written in Python 3 and designed to find all the torsional conformers of flexible acyclic molecules in an automatic fashion. For the mapping of the torsional potential energy surface, the algorithm implemented in TorsiFlex combines two s...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Springer International Publishing
2021
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8710030/ https://www.ncbi.nlm.nih.gov/pubmed/34952644 http://dx.doi.org/10.1186/s13321-021-00578-0 |