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Coarse-grained molecular modelling: a powerful approach toward simulations of polymers and biomolecules |
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| รหัสดีโอไอ | |
| Creator | Khongvit Prasitnok |
| Title | Coarse-grained molecular modelling: a powerful approach toward simulations of polymers and biomolecules |
| Publisher | Research and Technology Transfer Affairs Division.Khon Kaen University. |
| Publication Year | 2560 |
| Journal Title | Asia-Pacific Journal of Science and Technology (APST) |
| Journal Vol. | 22 |
| Journal No. | 1 |
| Page no. | 1-9 |
| Keyword | coarse-grained models, polymers, biomolecules, molecular simulations |
| URL Website | https://tci-thaijo.org/index.php/APST/index |
| Website title | https://tci-thaijo.org/index.php/APST/article/view/84852 |
| ISSN | 2539-6293 |
| Abstract | Molecular simulation of systems with several-million-atom systems is now tractable due to the rapid increase of computational power in recent years. Nevertheless, there remain cases where all-atom simulations alone are not sufficient. Such cases involve modeling of polymeric and biological materials in which their physical phenomena and properties are usually determined by their structure and dynamics over a wide range of time and length scales. To deal with these issues, simplified models retaining close connections to the underlying atomistic representations, so-called coarse grained (CG) models, have been introduced. This review provides a background and guidelines of CG molecular modeling currently used in polymer and biomolecular research, covering definition, developing techniques, and applications of CG models. An outlook to the future of CG simulations is also presented in this review. |
