caa a22 4500 605513228 CHVBK 20210128100659.0 cr unu---uuuuu 210128e20150501xx s 000 0 eng 10.1007/s00894-015-2670-9 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2670-9 Development of a coarse-grained α -chitin model on the basis of MARTINI forcefield [Elektronische Daten] [Zechuan Yu, Denvid Lau] At nanoscale, atomistic simulation is widely used for investigating crystalline chitin fibers, the structural component for many biological materials. However, the longitudinal dimension of naturally occurring chitin fibers exceeds hundreds of nanometer, beyond the investigation range of all-atom simulation due to the limitation of computational power. Under this context, coarse-grained simulation is a useful alternative that facilitates the investigation of a large system. We develop a coarse-grained model for describing the structural and mechanical properties of α-chitin. The developed coarse-grained model can reasonably predict these properties. Moreover, this model is consistent with existing coarse-grained force fields for proteins. The present model of α-chitin possesses good potential and applicability in the investigation of natural chitin-based materials at the length scale of several hundred nanometers. Graphical Abstract Mapping atomistic α-chitinmodel into a coarse-grained modelᅟ Springer-Verlag Berlin Heidelberg, 2015 Coarse-grained model nationallicence α -chitin nationallicence MARTINI forcefield nationallicence Molecular dynamics nationallicence Yu Zechuan Department of Architecture and Civil Engineering, City University of Hong Kong, Hong Kong, China aut Lau Denvid Department of Architecture and Civil Engineering, City University of Hong Kong, Hong Kong, China aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/5(2015-05-01), 1-9 1610-2940 21:5<1 2015 21 894 https://doi.org/10.1007/s00894-015-2670-9 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2670-9 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Yu Zechuan Department of Architecture and Civil Engineering, City University of Hong Kong, Hong Kong, China aut NATIONALLICENCE 700 1- Lau Denvid Department of Architecture and Civil Engineering, City University of Hong Kong, Hong Kong, China aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/5(2015-05-01), 1-9 1610-2940 21:5<1 2015 21 894