Study of γ-AA Peptide Conformations in Solution Using Molecular Dynamics Simulation

سال انتشار: 1397
نوع سند: مقاله کنفرانسی
زبان: انگلیسی
مشاهده: 247

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شناسه ملی سند علمی:

ISPTC21_120

تاریخ نمایه سازی: 30 دی 1397

چکیده مقاله:

new class of peptidomimetics structures, called γ-AA peptides, has recently beenintroduced, whose backbones are similar to peptide nucleic acids (PNAs) [1]. Having a preciseobservation on the structure a behavior of γ-AA peptides, before starting a complicated researchon, is very important [2]. For this purpose, mentioned peptide, was investigated in water and then,was placed on the center of the lipid membrane surface as the initial states and was allowed tocross on the bilayer without any restraint. These simulations were analyzed to determine theability to cross and how the γ-AA molecule influences the properties of the DOPC membrane.Our simulation consists of several systems with different number of γ-AA peptides that wereplaced on the membrane surface and the effect of the concentration of these peptides on thepassage was investigated. It was observed that, at a large concentration of γ-AA peptides on oneleaf let of the bilayer, the γ-AA peptides were attracted by the phosphate groups on the otherlayer. As these charged groups entered the hydrophobic lipid bilayer, water also penetrated thebilayer. First, studding of radius of gyration and RMSD has been carried out, then, in the nextstep, moving of the peptide through membrane was examined by helping of density distributionfunction.

کلیدواژه ها:

γ-AA Peptides- Cell Membrane- Tat Cationic Peptide-Lipid Bilayer- DOPC

نویسندگان

Negar Habibzadeh

Department of Chemistry, K. N. Toosi University of Technology, P. O. Box ۱۵۸۷۵-۴۴۱۶, Tehran, Iran

Seifollah Jalili

Department of Chemistry, K. N. Toosi University of Technology, P. O. Box ۱۵۸۷۵-۴۴۱۶, Tehran, Iran