Changes in the Local Conformational States Caused by Simple Na(+) and K(+) Ions in Polyelectrolyte Simulations: Comparison of Seven Force Fields with and without NBFIX and ECC Corrections

Electrostatic interactions have a determining role in the conformational and dynamic behavior of polyelectrolyte molecules. In this study, anionic polyelectrolyte molecules, poly(glutamic acid) (PGA) and poly(aspartic acid) (PASA), in a water solution with the most commonly used K(+) or Na(+) counte...

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Detalles Bibliográficos
Autores principales: Lukasheva, Natalia, Tolmachev, Dmitry, Martinez-Seara, Hector, Karttunen, Mikko
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8779100/
https://www.ncbi.nlm.nih.gov/pubmed/35054659
http://dx.doi.org/10.3390/polym14020252

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8779100/
https://www.ncbi.nlm.nih.gov/pubmed/35054659
http://dx.doi.org/10.3390/polym14020252

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