基于双亮氨酸的肽纳米管手性的模拟和计算机研究

V. Bystrov, S. Filippov, I. Likhachev, O. Ledeneva, E. Belova
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引用次数: 0

摘要

本文介绍了使用 HyperChem 软件包中的 AM1、PM3 方法计算不同手性(L、D)的基于二亮氨酸(LL)的螺旋纳米结构的偶极子、极性和电子特性。结果表明,基于双缩氨酸的纳米管的物理性质接近于二苯丙氨酸纳米管(FF PNT)。对于基于左手性 L-LL 的双缩氨酸纳米结构,现有的实验数据使我们有可能从晶体结构中分离出具有右手性 D 的螺旋纳米管分子纳米结构,这与过渡到下一级自组织时的手性变化规律相对应。此外,还构建了基于右旋性为 D-LL 的二亮氨酸的纳米管螺旋结构模型,目前还没有这方面的实验数据。用二肽偶极矩的混合矢量-标量乘积法计算手性的结果表明,手性类型的变化规律也适用于基于 D-LL 的螺旋纳米管模型。这些结果可以作为合成基于右手二肽的新型实验纳米结构的基础。
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SIMULATION AND COMPUTER STUDY OF THE CHIRAL PROPERTIES OF PEPTIDE NANOTUBES BASED ON DILEUCINE
The paper presents calculations of the dipole, polar, and electronic properties of helical nanostructures based on dileucine (LL) of different chirality (L, D) using the AM1, PM3 methods from the HyperChem software package. It has been shown that the physical properties of dileucine-based nanotubes are close to those of diphenylalanine nanotubes (FF PNT). For nanostructures based on dileucine of left chirality L-LL, the existing experimental data make it possible to isolate from crystallographic structures molecular nanostructures of helical nanotubes that have right chirality D, which corresponds to the law of chirality change upon transition to the next level of self-organization. Model helical structures of nanotubes based on dileucine of right chirality D-LL were also constructed, for which there are no experimental data. Calculations of chirality by the method of mixed vector-scalar product of dipole moments of dipeptides showed that the law of changing the type of chirality is also valid for model helical nanotubes based on the D-LL. These results can be the basis for the synthesis of new experimental nanostructures based on right-handed dipeptides.
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