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...

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Detalles Bibliográficos
Autores principales: Privat, Cristian, Madurga, Sergio, Mas, Francesc, Rubio-Martínez, Jaime
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2020
Materias:
Article
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

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7795291/
https://www.ncbi.nlm.nih.gov/pubmed/33383731
http://dx.doi.org/10.3390/polym13010099

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