Theoretical Study of the Stabilization of Lysine Through Pseudocyclic Conformation.

IF 1.2 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY
Germán Avila-Sierra, Aned De Leon, Ramón Ochoa-Landín, José Luis Cabellos, Santos Jesus Castillo
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引用次数: 0

Abstract

This study investigates lysine's conformational behavior and thermal properties at the PBE0-GD3/Def2-TZVP level for geometry optimizations and CCSD(T)/Def2-TZVP level of theory for the calculation of thermal population. Lysine forms pseudocyclic conformations stabilized by hydrogen bonds between amino and carboxyl groups. We identified 36 conformers, split evenly between L- and D-lysine, with small energy differences between structures. When the pseudocyclic conformation is disrupted, the energy is highly affected. Lysine's geometries are remarkably sensitive to temperature. These findings highlight lysine's temperature sensitivity and its potential for diverse applications. Its structural plasticity across 0-1800 K suggests roles in material science, such as temperature-responsive semiconductor thin films, coatings, sensors, catalysis through tunable active sites, and biomedicine for drug delivery or protein stabilization. The insights provided by this study emphasize lysine's versatility as a biomolecule and its implications for technological innovation across multiple fields.

赖氨酸伪环构象稳定化的理论研究。
本研究研究了赖氨酸在PBE0-GD3/Def2-TZVP水平上的构象行为和热性质,用于几何优化和CCSD(T)/Def2-TZVP水平的理论计算热居数。赖氨酸形成伪环构象,由氨基和羧基之间的氢键稳定。我们确定了36种构象,平均分布在L-赖氨酸和d -赖氨酸之间,结构之间的能量差异很小。当伪环构象被破坏时,能量受到很大影响。赖氨酸的几何形状对温度非常敏感。这些发现突出了赖氨酸的温度敏感性及其多种应用的潜力。它在0-1800 K范围内的结构可塑性表明其在材料科学中的作用,如温度响应半导体薄膜,涂层,传感器,通过可调活性位点催化,以及用于药物输送或蛋白质稳定的生物医学。本研究提供的见解强调了赖氨酸作为一种生物分子的多功能性及其对多个领域技术创新的影响。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
Acta Chimica Slovenica
Acta Chimica Slovenica 化学-化学综合
CiteScore
2.50
自引率
25.00%
发文量
80
审稿时长
1.0 months
期刊介绍: Is an international, peer-reviewed and Open Access journal. It provides a forum for the publication of original scientific research in all fields of chemistry and closely related areas. Reviews, feature, scientific and technical articles, and short communications are welcome.
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