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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…
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Keywords:
capture large;
cellulose;
conformational changes;
model cellulose ... See more keywords