ITP OpenIR  > SCI期刊论文
Deng, Li1,2; Wang, Yanting3,4
Multiscale computational prediction of beta-sheet peptide self-assembly morphology
Source PublicationMOLECULAR SIMULATION
Language英语
KeywordMOLECULAR-DYNAMICS METHOD INTERMOLECULAR FORCES PROTEIN AGGREGATION NANOMECHANICS POLYMORPHISM SIMULATIONS TRANSITIONS NANOTUBES FIBRILS SOLVENT
AbstractAlthough 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.
2020
ISSN0892-7022
Cooperation Status国内
Subject AreaChemistry ; Physics
MOST Discipline CatalogueChemistry, Physical ; Physics, Atomic, Molecular & Chemical
DOI10.1080/08927022.2020.1738426
Indexed BySCIE
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Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.itp.ac.cn/handle/311006/27030
CollectionSCI期刊论文
Affiliation1.BGI Qingdao, Qingdao, Peoples R China
2.State Key Lab Agr Genom, Shenzhen, Peoples R China
3.China Natl GeneBank, Shenzhen, Peoples R China
4.Chinese Acad Sci, Inst Theoret Phys, CAS Key Lab Theoret Phys, Beijing, Peoples R China
5.Univ Chinese Acad Sci, Sch Phys Sci, Beijing, Peoples R China
Recommended Citation
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).
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