Multiscale computational prediction of beta-sheet peptide self-assembly morphology
文献类型：期刊论文
| 作者 | Deng, Li4,5; Wang, Yanting1,3
|
| 刊名 | MOLECULAR SIMULATION
 |
| 出版日期 | 2020 |
| 关键词 | MOLECULAR-DYNAMICS METHOD INTERMOLECULAR FORCES PROTEIN AGGREGATION NANOMECHANICS POLYMORPHISM SIMULATIONS TRANSITIONS NANOTUBES FIBRILS SOLVENT |
| ISSN号 | 0892-7022 |
| DOI | 10.1080/08927022.2020.1738426 |
| 英文摘要 | Although nanostructures self-assembled by short peptides are very promising in developing novel biomaterials and nanomaterials, it is still a great challenge to design the peptide molecular structure which will self-assemble into designated nanostructures. By combining elastic theory with molecular dynamics simulations, we introduce a multiscale computational approach to predict the beta-sheet morphology self-assembled by short peptides in aqueous solution only based on the molecular structure of the peptide. In our approach, the gap between the elastic model and atomistic model is bridged by the simplified model, whose parameters are determined by enhanced sampling and extensive all-atom molecular dynamics simulation results at different levels. This multiscale approach is applied to two model peptides KIIIIK (KI4K) and IIIIKK (I4K2) to test its validity. The computational results, consistent with the previous experimental observations, show that KI4K with a higher ratio of inter-sheet interaction to intra-sheet interaction tends to form tube-like morphology with a larger width, while I4K2 with a lower ratio tends to form fibril with a smaller width. This methodology is anticipated to be helpful for computer-aided design of nanostructures self-assembled by short peptides. |
| 学科主题 | Chemistry ; Physics |
| 语种 | 英语 |
| 源URL | [http://ir.itp.ac.cn/handle/311006/27030]  |
| 专题 | 理论物理研究所_理论物理所1978-2010年知识产出 |
| 作者单位 | 1.China Natl GeneBank, Shenzhen, Peoples R China 2.Univ Chinese Acad Sci, Sch Phys Sci, Beijing, Peoples R China 3.Chinese Acad Sci, Inst Theoret Phys, CAS Key Lab Theoret Phys, Beijing, Peoples R China 4.BGI Qingdao, Qingdao, Peoples R China 5.State Key Lab Agr Genom, Shenzhen, Peoples R China |
| 推荐引用方式 GB/T 7714 | Deng, Li,Wang, Yanting. Multiscale computational prediction of beta-sheet peptide self-assembly morphology[J]. MOLECULAR SIMULATION,2020. |
| APA | Deng, Li,&Wang, Yanting.(2020).Multiscale computational prediction of beta-sheet peptide self-assembly morphology.MOLECULAR SIMULATION. |
| MLA | Deng, Li,et al."Multiscale computational prediction of beta-sheet peptide self-assembly morphology".MOLECULAR SIMULATION (2020). |
入库方式： OAI收割
来源：理论物理研究所
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