Molecular Dynamics Simulations of Self-Assembled E2(SW)6E2 Peptide Nanofibers: Implications for Drug Delivery and Biomimetic Material Design

IF 3.7 Q2 CHEMISTRY, PHYSICAL

ACS Physical Chemistry Au Pub Date : 2025-05-08 DOI:10.1021/acsphyschemau.5c0002810.1021/acsphyschemau.5c00028

Karinna Mendanha, and , Guilherme Colherinhas*,

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引用次数: 0

Abstract

This work investigates the molecular dynamics of the peptide nanofiber E₂(SW)₆E₂, a biomolecule/structure in an aqueous solution, characterized by hydrophilic and hydrophobic contrasts. Through classical molecular dynamics simulations, the study examines the energetic, structural, and dynamic properties of this nanofiber, with a focus on energetic and hydrogen bond (HB) interactions between peptides and peptide-water. Simulations of different fiber lengths indicate that larger models exhibit increased structural stability and longer HB lifetimes, contributing to enhanced fiber flexibility and integrity. Additionally, the analysis of the mass density profile along the nanofiber length reveals local decreases (but not zero) in mass density. The results further emphasize the potential of these structures for applications in ion and drug transport due to their hydrophobic core and hydrophilic surface. This work provides a comprehensive understanding of molecular interactions in self-assembled bionanomaterials in aqueous solutions.

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自组装E2(SW)6E2肽纳米纤维的分子动力学模拟：对药物传递和仿生材料设计的影响

这项工作研究了肽纳米纤维E2(SW)6E2的分子动力学，这是一种生物分子/结构，在水溶液中具有亲水性和疏水性对比。通过经典的分子动力学模拟，研究了这种纳米纤维的能量、结构和动力学特性，重点研究了肽和肽-水之间的能量和氢键（HB）相互作用。不同纤维长度的模拟表明，较大的模型显示出更高的结构稳定性和更长的HB寿命，有助于增强纤维的柔韧性和完整性。此外，沿纳米纤维长度方向的质量密度分布分析显示，质量密度局部减小（但不是零）。结果进一步强调了这些结构在离子和药物运输方面的应用潜力，因为它们的疏水核和亲水表面。这项工作提供了对水溶液中自组装生物纳米材料分子相互作用的全面理解。

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来源期刊

ACS Physical Chemistry Au 物理化学-

CiteScore

3.70

自引率

0.00%

发文量

期刊介绍： ACS Physical Chemistry Au is an open access journal which publishes original fundamental and applied research on all aspects of physical chemistry. The journal publishes new and original experimental computational and theoretical research of interest to physical chemists biophysical chemists chemical physicists physicists material scientists and engineers. An essential criterion for acceptance is that the manuscript provides new physical insight or develops new tools and methods of general interest. Some major topical areas include:Molecules Clusters and Aerosols; Biophysics Biomaterials Liquids and Soft Matter; Energy Materials and Catalysis