基于太赫兹驱动的可控制分子异构化的计算研究.
Zhi Zhu1, Shiyu Gu2, Chao Chang3,4
1School of Optical-Electrical and Computer Engineering, University of Shanghai for Science and Technology, Shanghai, 200093, China.
Nature communications
|August 1, 2025
概括
研究人员开发了一种新的太赫兹 (THz) 光驱动方法,用于精确的分子异构化. 这种非侵入性技术允许可控制和可逆的形状变化,开辟了生物化学过程操纵的新途径.
科学领域:
- 生物物理学的生物物理.
- 分子生物学分子生物学
- 物理化学 物理化学
背景情况:
- 分子异构化对于生物过程至关重要.
- 控制分子构成是生理功能和抑制有害活动的关键.
- 开发分子特异性,非侵入性和可逆性异构化方法对于复杂的生物系统来说是非常可取的.
研究的目的:
- 提出一个频率特定的太赫兹 (THz) 光驱动,可控制和可逆分子异构化的策略.
- 为了证明这种方法对各种分子系统的通用性.
主要方法:
- 利用分子动态模拟来研究分子部分在西格玛键周围的受控旋转.
- 应用特定频率的THz辐射来诱导共振能量转移.
- 通过有针对性的能量吸收,克服不同异构体之间的能量障碍.
主要成果:
- 成功开发了一种由THz光驱动的可控制和可逆分子异构化的新策略.
- 该方法依赖于从THz辐射到特定分子部分旋转的共振能量转移.
- 这种方法被证明是广泛适用的,包括在aquaporin-4中旋转氨基酸.
结论:
- 开发的THz驱动的异构化策略提供了精确的分子构造操纵.
- 这种技术使得可调和可控制的生化过程成为可能.
- 这些发现突显了先进的THz技术在分子级生物应用中的潜力.
相关概念视频
01:17Thermal Electrocyclic Reactions: Stereochemistry
2.1K
The stereochemistry of electrocyclic reactions is strongly influenced by the orbital symmetry of the polyene HOMO. Under thermal conditions, the reaction proceeds via the ground-state HOMO.
Selection Rules: Thermal Activation
Conjugated systems containing an even number of π-electron pairs undergo a conrotatory ring closure. For example, thermal electrocyclization of (2E,4E)-2,4-hexadiene, a conjugated diene containing two π-electron pairs, gives trans-3,4-dimethylcyclobutene.
Selection Rules: Thermal Activation
Conjugated systems containing an even number of π-electron pairs undergo a conrotatory ring closure. For example, thermal electrocyclization of (2E,4E)-2,4-hexadiene, a conjugated diene containing two π-electron pairs, gives trans-3,4-dimethylcyclobutene.
2.1K
01:16UV–Vis Spectroscopy: Molecular Electronic Transitions
1.8K
In Ultraviolet–Visible (UV–Vis) spectroscopy, the absorption of electromagnetic radiation is used to probe the electronic structure of molecules. This technique provides insights into molecular electronic transitions, particularly the movement of electrons between different molecular orbitals. Radiation is absorbed if the energy of the electromagnetic radiation passing through the molecule is precisely equal to the energy difference between the excited and ground states. During this...
1.8K
01:23Electrophilic Addition of HX to 1,3-Butadiene: Thermodynamic vs Kinetic Control
2.9K
The addition of a hydrogen halide to 1,3-butadiene gives a mixture of 1,2- and 1,4-adducts. Since more substituted alkenes are more stable, the 1,4-adduct is expected to be the major product. However, the product distribution is strongly influenced by temperature; low temperature favors the 1,2-adduct, whereas the 1,4-adduct is predominant at high temperature.
2.9K
01:21IR Absorption Frequency: Hybridization
772
Hydrocarbons such as alkanes, alkenes, and alkynes show characteristic C–H stretching absorption bands. These IR stretching frequencies depend on the hybridization of the involved carbon atom and can be explained in terms of the s character of each hybridized atomic orbital.
Among the sp, sp2, and sp3 hybridized orbitals, sp orbitals have the maximum s character (50%). Consequently, the electrons are held more closely to the nucleus, resulting in stronger and shorter C–H bonds that...
Among the sp, sp2, and sp3 hybridized orbitals, sp orbitals have the maximum s character (50%). Consequently, the electrons are held more closely to the nucleus, resulting in stronger and shorter C–H bonds that...
772
00:52¹H NMR of Conformationally Flexible Molecules: Temporal Resolution
917
At room temperature, the chair conformer of cyclohexane undergoes rapid ring flipping between two equivalent chair conformers at a rate of approximately 105 times per second. These two chair conformers are in equilibrium. The rapid ring flipping results in the interconversion of the axial proton to an equatorial proton and an equatorial to the axial proton. Such interconversions are too rapid and cannot be detected on the NMR timescale. Hence, the NMR spectrometer cannot distinguish between the...
917
01:16Thermal Sigmatropic Reactions: Overview
2.2K
Sigmatropic rearrangements are a class of pericyclic reactions in which a σ bond migrates from one part of a π system to another. These are intramolecular rearrangements where the total number of σ and π bonds remain unchanged.
Sigmatropic shifts are classified based on an order term [i, j ], where i and j indicate the number of atoms across which each end of the σ bond migrates. Below are examples of a [3,3] sigmatropic shift in...
Sigmatropic shifts are classified based on an order term [i, j ], where i and j indicate the number of atoms across which each end of the σ bond migrates. Below are examples of a [3,3] sigmatropic shift in...
2.2K