A novel supra coarse-grained model for cellulose
Sign Up to like & getrecommendations! Published in 2020 at "Cellulose"
DOI: 10.1007/s10570-020-03068-y
Abstract: Abstract Cellulose being the most widely available biopolymer on Earth is attracting significant interest from the industry and research communities. While molecular simulations can be used to understand fundamental aspects of cellulose nanocrystal self-assembly, a… read more here.
Keywords: supra coarse; coarse grained; model cellulose; cellulose novel ... See more keywords
Martini 3 Model of Cellulose Microfibrils: On the Route to Capture Large Conformational Changes of Polysaccharides
Sign Up to like & getrecommendations! Published in 2022 at "Molecules"
DOI: 10.3390/molecules27030976
Abstract: 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… read more here.
Keywords: capture large; cellulose; conformational changes; model cellulose ... See more keywords