Conformations of polyglutamate chains near single walled carbon nanotubes

IF 2.3 3区生物学 Q2 BIOCHEMISTRY & MOLECULAR BIOLOGY

Biophysical chemistry Pub Date : 2026-04-01 Epub Date: 2026-01-20 DOI:10.1016/j.bpc.2026.107581

Sayan Karmakar, Parbati Biswas

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Abstract

Carbon nanotubes possess multi-functional characteristics due to their unique physiochemical properties. All atom, explicit-solvent molecular dynamics simulations is used to explore the conformations of the polyglutamate chains of different lengths and its surface interactions with single walled carbon nanotubes of different diameters. The adsorption of the polyglutamate chains on the surface of these carbon nanotubes is governed by two critical ratios that depends on the geometric parameters of the polyglutamate chains and the carbon nanotubes. The

α

-helical content of the polyglutamate chains decreases with the increase in diameter of the carbon nanotubes. The number of intramolecular hydrogen bonds in the polyglutamate chains decrease upon adsorption on the surface of the nanotubes as compared to those in its absence. Polyglutamate adsorption on carbon nanotubes is largely due to van der Waals interactions. Shorter polyglutamate chains are more prone to adsorption. The distribution of water molecules for the adsorbed polyglutamate chains show that adsorption is governed by hydrophilic interactions.

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单壁碳纳米管附近的聚谷氨酸链构象

碳纳米管由于其独特的理化性质而具有多功能的特点。采用全原子、显式溶剂分子动力学模拟研究了不同长度的聚谷氨酸链的构象及其与不同直径的单壁碳纳米管的表面相互作用。谷氨酸链在碳纳米管表面的吸附受两个临界比的控制，这两个临界比取决于谷氨酸链和碳纳米管的几何参数。聚谷氨酸链α-螺旋含量随碳纳米管直径的增加而降低。在纳米管表面吸附聚谷氨酸链时，分子内氢键的数量比在没有氢键的情况下减少。谷氨酸在碳纳米管上的吸附主要是由于范德华相互作用。较短的谷氨酸链更容易被吸附。吸附的聚谷氨酸链的水分子分布表明，吸附受亲水性相互作用支配。

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来源期刊

Biophysical chemistry 生物-生化与分子生物学

CiteScore

6.10

自引率

10.50%

发文量

121

审稿时长

20 days

期刊介绍： Biophysical Chemistry publishes original work and reviews in the areas of chemistry and physics directly impacting biological phenomena. Quantitative analysis of the properties of biological macromolecules, biologically active molecules, macromolecular assemblies and cell components in terms of kinetics, thermodynamics, spatio-temporal organization, NMR and X-ray structural biology, as well as single-molecule detection represent a major focus of the journal. Theoretical and computational treatments of biomacromolecular systems, macromolecular interactions, regulatory control and systems biology are also of interest to the journal.