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Molecular and mesoscale mechanism for hierarchical self-assembly of dipeptide and porphyrin light-harvesting system
Liu, Kai1,2; Kang, Yu3; Ma, Guanghui1; Moehwald, Helmuth4; Yan, Xuehai1,2
2016-07-07
Source PublicationPHYSICAL CHEMISTRY CHEMICAL PHYSICS
ISSN1463-9076
Volume18Issue:25Pages:16738-16747
AbstractA multi-scale theoretical investigation of dipeptide-porphyrin co-assembly systems has been carried out to establish such understanding, where two different types of the dipeptides, dilysine (KK3+) and diphenylalanine (FF+) are compared on tuning the porphyrin organization. Density functional theory results reveal that the electrostatic attraction between different functional groups has significantly strengthened the hydrogen bonds between them, which are considered as the driving force of the selfassembly at the molecular level. All-atom molecular dynamics (MD) simulation further indicates that the formation of the core-shell nanorods is driven and stabilized by the hydrophobic interaction between dipeptides and negatively charged porphyrin (H(2)TPPS2(-)), where the packed porphyrins stay inside as the core of the nanorods and the hydrophilic groups (amino-and carboxyl-groups) as the shell. With stronger hydrophobicity, FF+ is more likely to insert into the porphyrin aggregates and build crosslinks than KK3+. Moreover, dissipative particle dynamics (DPD) simulation suggests equilibrium morphologies with different dipeptides, where KK3(+)-H2TPPS2- assembled in fiber bundles, whereas FF+-H2TPPS2- assembled as microspheres, corresponding to the different packing behavior in MD simulations. The consistency of these results at different scales is discussed. The method used in this work could be extended for studying similar issues in hierarchical self-assembly of building blocks such biomaterials.
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
DOI10.1039/c6cp01358a
Indexed BySCI
Language英语
WOS KeywordDIPHENYLALANINE PEPTIDES ; MESOSCOPIC SIMULATION ; CATIONIC PORPHYRINS ; HYDROGEN-BONDS ; IONIC LIQUIDS ; LENGTH SCALES ; AGGREGATION ; NANOTUBES ; NANOSTRUCTURES ; ORGANIZATION
WOS Research AreaChemistry ; Physics
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
Funding OrganizationNational Natural Science Foundation of China(91434103 ; Talent Fund of the Recruitment Program of Global Youth Experts ; CAS visiting professorships for senior international scientists(2016VTA042) ; Chinese Academy of Sciences (CAS) ; 21522307 ; 21473208)
WOS IDWOS:000378711100015
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/21173
Collection生化工程国家重点实验室
Affiliation1.Chinese Acad Sci, Inst Proc Engn, State Key Lab Biochem Engn, Beijing 100190, Peoples R China
2.Chinese Acad Sci, Inst Proc Engn, Ctr Mesosci, Beijing 100190, Peoples R China
3.Zhejiang Univ, Coll Pharmaceut Sci, Hangzhou 310058, Zhejiang, Peoples R China
4.Max Planck Inst Colloids & Interfaces, Muhlenberg 1, D-14476 Potsdam, Germany
Recommended Citation
GB/T 7714
Liu, Kai,Kang, Yu,Ma, Guanghui,et al. Molecular and mesoscale mechanism for hierarchical self-assembly of dipeptide and porphyrin light-harvesting system[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2016,18(25):16738-16747.
APA Liu, Kai,Kang, Yu,Ma, Guanghui,Moehwald, Helmuth,&Yan, Xuehai.(2016).Molecular and mesoscale mechanism for hierarchical self-assembly of dipeptide and porphyrin light-harvesting system.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,18(25),16738-16747.
MLA Liu, Kai,et al."Molecular and mesoscale mechanism for hierarchical self-assembly of dipeptide and porphyrin light-harvesting system".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.25(2016):16738-16747.
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