Title
Martini 3 Model of Cellulose Microfibrils: On the Route to Capture Large Conformational Changes of Polysaccharides
Date Issued
01 February 2022
Access level
open access
Resource Type
journal article
Author(s)
Moreira R.A.
Weber S.A.L.
Lodz University of Technology
Publisher(s)
MDPI
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 beads centred in the positions of O2, O3, C6, and O6 atoms in the D-glucose cellulose subunit. Non-bonded interactions between CG beads are tuned according to a low statistical criterion of structural deviation using the Martini 3 type of interactions and are capable of being indistinguishable for all studied cases. To maintain the crystalline structure of each single cellulose chain in the microfibrils, elastic potentials are employed to retain the ribbon-like structure in each chain. We find that our model is capable of describing different fibril-twist angles associated with each type of cellulose fibril in close agreement with atomistic simulation. Furthermore, our CG model poses a very small deviation from the native-like structure, making it appropriate to capture large conformational changes such as those that occur during the self-assembly process. We expect to provide a computational model suitable for several new applications such as cellulose self-assembly in different aqueous solutions and the thermal treatment of fibrils of great importance in bioindustrial applications.
Volume
27
Issue
3
Language
English
OCDE Knowledge area
Ciencia de los polímeros Bioquímica, Biología molecular
Scopus EID
2-s2.0-85124045026
PubMed ID
Source
Molecules
ISSN of the container
14203049
Sponsor(s)
Acknowledgments: A.P. acknowledges financial support from the National Science Center, Poland, under grant 2017/26/D/NZ1/00466, the grant MAB PLUS/2019/11 from the Foundation for Polish Science, and also computational resources were supported by the PL-GRID infrastructure. Thanks to Prof. Joseph L. Baker for commenting and proofreading the article.
Sources of information: Directorio de Producción Científica Scopus