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On the Use of the Discrete Constant pH Molecular Dynamics to Describe the Conformational Space of Peptides
Solvent pH is an important property that defines the protonation state of the amino acids and, therefore, modulates the interactions and the conformational space of the biochemical systems. Generally, this thermodynamic variable is poorly considered in Molecular Dynamics (MD) simulations. Fortunatel...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
MDPI
2020
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7795291/ https://www.ncbi.nlm.nih.gov/pubmed/33383731 http://dx.doi.org/10.3390/polym13010099 |