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