ArticleNanomaterials (Basel, Switzerland)2022
Molecular Dynamics Simulation Study of the Self-Assembly of Phenylalanine Peptide Nanotubes.
Article in Nanomaterials (Basel, Switzerland), 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- Helical-Like Assembly of Nateglinide as Coating for Oral Delivery of Insulin and Their Synergistic Prevention of Diabetes Mellitus.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2023Article
- Molecular Dynamics Simulation of Self-Assembly Processes of Diphenylalanine Peptide Nanotubes and Determination of Their Chirality.Nanomaterials (Basel, Switzerland) · 2023Article
- Atomistic Simulation of Physical Vapor Deposition of Optical Thin Films.Nanomaterials (Basel, Switzerland) · 2023Review
- Supramolecular Self-Assembly of Dipalmitoylphosphatidylcholine and Carbon Nanotubes: A Dissipative Particle Dynamics Simulation Study.Nanomaterials (Basel, Switzerland) · 2022Article
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Authors and funding
7 authors.
Funding
Abstract
In this paper, we propose and use a new approach for a relatively simple technique for conducting MD simulation (MDS) of various molecular nanostructures, determining the trajectory of the MD run and forming the final structure using external force actions. A molecular dynamics manipulator (MD manipulator) is a controlled MDS type. As an example, the applicability of the developed algorithm for assembling peptide nanotubes (PNT) from linear phenylalanine (F or Phe) chains of different chirality is presented. The most adequate regimes for the formation of nanotubes of right chirality D from the initial L-F and nanotubes of left chirality L of their initial dipeptides D-F modes were determined. We use the method of a mixed (vector-scalar) product of the vectors of the sequence of dipole moments of phenylalanine molecules located along the nanotube helix to calculate the magnitude and sign of chirality of self-assembled helical phenylalanine nanotubes, which shows the validity of the proposed approach. As result, all data obtained correspond to the regularity of the chirality sign change of the molecular structures with a hierarchical complication of their organization.
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Registered trials
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