Martini 3 Model of Cellulose Microfibrils: On the Route to Capture Large Conformational Changes of Polysaccharides

High resolution data from all-atom molecular simulations is used to parameterize a Martini 3 coarse-grained (CG) model of cellulose I allomorphs and cellulose type-II fibrils. In this case, elementary molecules are represented by four effective beads centred in the positions of O2, O3, C6, and O6 at...

Descripción completa

Detalles Bibliográficos
Autores principales: Moreira, Rodrigo A., Weber, Stefan A. L., Poma, Adolfo B.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8838816/
https://www.ncbi.nlm.nih.gov/pubmed/35164241
http://dx.doi.org/10.3390/molecules27030976

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8838816/
https://www.ncbi.nlm.nih.gov/pubmed/35164241
http://dx.doi.org/10.3390/molecules27030976

Ejemplares similares