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Peptidic Macrocycles - Conformational Sampling and Thermodynamic Characterization
[Image: see text] Macrocycles are of considerable interest as highly specific drug candidates, yet they challenge standard conformer generators with their large number of rotatable bonds and conformational restrictions. Here, we present a molecular dynamics-based routine that bypasses current limita...
| Autores principales: | , , , , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical
Society
2018
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5974701/ https://www.ncbi.nlm.nih.gov/pubmed/29652495 http://dx.doi.org/10.1021/acs.jcim.8b00097 |