Interactions of Bio-Inspired Membranes with Peptides and Peptide-Mimetic Nanoparticles

Michael Sebastiano; Xiaolei Chu; Fikret Aydin; Leebyn Chong; Meenakshi Dutt; Michael Sebastiano; Xiaolei Chu; Fikret Aydin; Leebyn Chong; Meenakshi Dutt

doi:10.3934/matersci.2015.3.303

AIMS Materials Science

2015, Volume 2, Issue 3: 303-318. doi: 10.3934/matersci.2015.3.303

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Interactions of Bio-Inspired Membranes with Peptides and Peptide-Mimetic Nanoparticles

Department of Chemical & Biochemical Engineering, Rutgers, the State University of New Jersey, 98 Brett Road, Piscataway, NJ 08854, USA

Received: 14 June 2015 Accepted: 26 August 2015 Published: 31 August 2015

Via Dissipative Particle Dynamics (DPD) and implicit solvent coarse-grained (CG) Molecular Dynamics (MD) we examine the interaction of an amphiphilic cell-penetrating peptide PMLKE and its synthetic counterpart with a bio-inspired membrane. We use the DPD technique to investigate the interaction of peptide-mimetic nanoparticles, or nanopins, with a three-component membrane. The CG MD approach is used to investigate the interaction of a cell-penetrating peptide PMLKE with single-component membrane. We observe the spontaneous binding and subsequent insertion of peptide and nanopin in the membrane by using CG MD and DPD approaches, respectively. In addition, we find that the insertion of peptide and nanopins is mainly driven by the favorable enthalpic interactions between the hydrophobic components of the peptide, or nanopin, and the membrane. Our study provides insights into the mechanism underlying the interactions of amphiphilic peptide and peptide-mimetic nanoparticles with a membrane. The result of this study can be used to guide the functional integration of peptide and peptide-mimetic nanoparticles with a cell membrane.
- dissipative particle dynamics,
- dry-martini model,
- peptide insertion,
- cell-penetrating peptide,
- nanoparticle
Citation: Michael Sebastiano, Xiaolei Chu, Fikret Aydin, Leebyn Chong, Meenakshi Dutt. Interactions of Bio-Inspired Membranes with Peptides and Peptide-Mimetic Nanoparticles[J]. AIMS Materials Science, 2015, 2(3): 303-318. doi: 10.3934/matersci.2015.3.303

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Abstract

Via Dissipative Particle Dynamics (DPD) and implicit solvent coarse-grained (CG) Molecular Dynamics (MD) we examine the interaction of an amphiphilic cell-penetrating peptide PMLKE and its synthetic counterpart with a bio-inspired membrane. We use the DPD technique to investigate the interaction of peptide-mimetic nanoparticles, or nanopins, with a three-component membrane. The CG MD approach is used to investigate the interaction of a cell-penetrating peptide PMLKE with single-component membrane. We observe the spontaneous binding and subsequent insertion of peptide and nanopin in the membrane by using CG MD and DPD approaches, respectively. In addition, we find that the insertion of peptide and nanopins is mainly driven by the favorable enthalpic interactions between the hydrophobic components of the peptide, or nanopin, and the membrane. Our study provides insights into the mechanism underlying the interactions of amphiphilic peptide and peptide-mimetic nanoparticles with a membrane. The result of this study can be used to guide the functional integration of peptide and peptide-mimetic nanoparticles with a cell membrane.

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