Development of a coarse-grained α-chitin model on the basis of MARTINI forcefield
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 si...
| Main Authors: | , |
|---|---|
| Other Authors: | |
| Format: | Article |
| Language: | English |
| Published: |
Springer Berlin Heidelberg
2016
|
| Online Access: | http://hdl.handle.net/1721.1/103324 |
| _version_ | 1811082148492345344 |
|---|---|
| author | Yu, Zechuan Lau, Tak Bun Denvid |
| author2 | Massachusetts Institute of Technology. Department of Civil and Environmental Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Civil and Environmental Engineering Yu, Zechuan Lau, Tak Bun Denvid |
| author_sort | Yu, Zechuan |
| collection | MIT |
| description | 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. |
| first_indexed | 2024-09-23T11:58:20Z |
| format | Article |
| id | mit-1721.1/103324 |
| institution | Massachusetts Institute of Technology |
| language | English |
| last_indexed | 2024-09-23T11:58:20Z |
| publishDate | 2016 |
| publisher | Springer Berlin Heidelberg |
| record_format | dspace |
| spelling | mit-1721.1/1033242022-09-27T23:11:21Z Development of a coarse-grained α-chitin model on the basis of MARTINI forcefield Yu, Zechuan Lau, Tak Bun Denvid Massachusetts Institute of Technology. Department of Civil and Environmental Engineering Lau, Tak Bun Denvid 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. Research Grants Council (Hong Kong, China) (Early Career Scheme, Grant No. 139113) Croucher Foundation (Start-up Allowance for Croucher Scholars, Grant No. 9500012) 2016-06-24T17:05:38Z 2016-06-24T17:05:38Z 2015-04 2015-01 2016-05-23T12:10:53Z Article http://purl.org/eprint/type/JournalArticle 1610-2940 0948-5023 http://hdl.handle.net/1721.1/103324 Yu, Zechuan, and Denvid Lau. "Development of a coarse-grained α-chitin model on the basis of MARTINI forcefield."Journal of Molecular Modeling (May 2015) 21:128, pp.1-9. en http://dx.doi.org/10.1007/s00894-015-2670-9 Journal of Molecular Modeling Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use. Springer-Verlag Berlin Heidelberg application/pdf Springer Berlin Heidelberg Springer Berlin Heidelberg |
| spellingShingle | Yu, Zechuan Lau, Tak Bun Denvid Development of a coarse-grained α-chitin model on the basis of MARTINI forcefield |
| title | Development of a coarse-grained α-chitin model on the basis of MARTINI forcefield |
| title_full | Development of a coarse-grained α-chitin model on the basis of MARTINI forcefield |
| title_fullStr | Development of a coarse-grained α-chitin model on the basis of MARTINI forcefield |
| title_full_unstemmed | Development of a coarse-grained α-chitin model on the basis of MARTINI forcefield |
| title_short | Development of a coarse-grained α-chitin model on the basis of MARTINI forcefield |
| title_sort | development of a coarse grained α chitin model on the basis of martini forcefield |
| url | http://hdl.handle.net/1721.1/103324 |
| work_keys_str_mv | AT yuzechuan developmentofacoarsegrainedachitinmodelonthebasisofmartiniforcefield AT lautakbundenvid developmentofacoarsegrainedachitinmodelonthebasisofmartiniforcefield |