Development of a coarse-grained α -chitin model on the basis of MARTINI forcefield
| LEADER | caa a22 4500 | ||
|---|---|---|---|
| 001 | 605513228 | ||
| 003 | CHVBK | ||
| 005 | 20210128100659.0 | ||
| 007 | cr unu---uuuuu | ||
| 008 | 210128e20150501xx s 000 0 eng | ||
| 024 | 7 | 0 | |a 10.1007/s00894-015-2670-9 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-015-2670-9 | ||
| 245 | 0 | 0 | |a Development of a coarse-grained α -chitin model on the basis of MARTINI forcefield |h [Elektronische Daten] |c [Zechuan Yu, Denvid Lau] |
| 520 | 3 | |a 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 | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Coarse-grained model |2 nationallicence | |
| 690 | 7 | |a α -chitin |2 nationallicence | |
| 690 | 7 | |a MARTINI forcefield |2 nationallicence | |
| 690 | 7 | |a Molecular dynamics |2 nationallicence | |
| 700 | 1 | |a Yu |D Zechuan |u Department of Architecture and Civil Engineering, City University of Hong Kong, Hong Kong, China |4 aut | |
| 700 | 1 | |a Lau |D Denvid |u Department of Architecture and Civil Engineering, City University of Hong Kong, Hong Kong, China |4 aut | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/5(2015-05-01), 1-9 |x 1610-2940 |q 21:5<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-015-2670-9 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00894-015-2670-9 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Yu |D Zechuan |u Department of Architecture and Civil Engineering, City University of Hong Kong, Hong Kong, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Lau |D Denvid |u Department of Architecture and Civil Engineering, City University of Hong Kong, Hong Kong, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/5(2015-05-01), 1-9 |x 1610-2940 |q 21:5<1 |1 2015 |2 21 |o 894 | ||