Jove
Visualize
联系我们
JoVE
x logofacebook logolinkedin logoyoutube logo
关于 JoVE
概览领导团队博客JoVE 帮助中心
作者
出版流程编辑委员会范围与政策同行评审常见问题投稿
图书馆员
用户评价订阅访问资源图书馆顾问委员会常见问题
研究
JoVE JournalMethods CollectionsJoVE Encyclopedia of Experiments存档
教育
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab Manual教师资源中心教师网站
使用条款与条件
隐私政策
政策

相关概念视频

Molecular Orbital Theory I02:35

Molecular Orbital Theory I

32.0K
Overview of Molecular Orbital Theory
32.0K
Predicting Molecular Geometry02:27

Predicting Molecular Geometry

34.2K
VSEPR Theory for Determination of Electron Pair Geometries
34.2K
MO Theory and Covalent Bonding02:40

MO Theory and Covalent Bonding

10.4K
The molecular orbital theory describes the distribution of electrons in molecules in a manner similar to the distribution of electrons in atomic orbitals. The region of space in which a valence electron in a molecule is likely to be found is called a molecular orbital. Mathematically, the linear combination of atomic orbitals (LCAO) generates molecular orbitals. Combinations of in-phase atomic orbital wave functions result in regions with a high probability of electron density, while...
10.4K
Molecular Models02:00

Molecular Models

38.2K
Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.
38.2K
¹H NMR of Conformationally Flexible Molecules: Temporal Resolution00:52

¹H NMR of Conformationally Flexible Molecules: Temporal Resolution

829
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...
829
¹H NMR of Conformationally Flexible Molecules: Variable-Temperature NMR01:15

¹H NMR of Conformationally Flexible Molecules: Variable-Temperature NMR

1.1K
The axial and equatorial protons in cyclohexane can be distinguished by performing a variable-temperature NMR experiment. In this process, except for one proton, the remaining eleven protons are replaced by deuterium. The deuterium substitution avoids the possible peak splitting caused by the spin-spin coupling between the adjacent protons. The remaining proton flips between the axial and equatorial positions.
1.1K

您也可能阅读

相关文章

通过共同作者、期刊和引用图与本文相关的文章。

排序
Same author

Long-term observation of the endothelium morphology and corneal thickness in myopic adolescents treated with orthokeratology: a 10-year retrospective study.

International journal of ophthalmology·2026
Same author

Meox1 Promotes Cardiac Fibrosis and Pathological Remodeling following Myocardial Infarction through Cthrc1/p-Smad2/3 Signaling.

International journal of biological sciences·2025
Same author

Predicting traditional Chinese medicine constitutions in adults aged ≥ 65 years: A machine learning approach.

Journal of integrative medicine·2025
Same author

Efficacy and safety of TACE-HAIC combined with tyrosine kinase inhibitors and immune checkpoint inhibitors for the patients with BCLC-defined stage B-C HCC.

Frontiers in oncology·2025
Same author

Thermally robust compact single Bragg grating silicon modulator for photonic computing.

Applied optics·2025
Same author

Adverse drug reaction to contrast medium after anti-PD-1 therapy.

Postgraduate medical journal·2025
Same journal

Enhancing electrical and thermoelectrical performance of graphene nanoribbons through geometrical defect engineering.

Journal of molecular modeling·2026
Same journal

15-Crown-5-based metalides: computational insights into excess electrons and enhanced NLO response.

Journal of molecular modeling·2026
Same journal

A DFT study on the structures, properties, and interfacial interactions of cage-like HMX@cyclo[n]carbons energetic composites.

Journal of molecular modeling·2026
Same journal

Polarity‑controlled Lewis acid catalysis in the Diels-Alder reaction of cyclopentadiene and acrolein: a DFT and global electron density transfer (GEDT) analysis of BF<sub>3</sub> and AlCl<sub>3</sub>.

Journal of molecular modeling·2026
Same journal

The feasibility and analysis of 2D bilayer SiC as an alcohol sensor: a first-principle study.

Journal of molecular modeling·2026
Same journal

Dynamic molecular simulation for CL-20/3,5-MDNP(1-methyl-3,5-dinitropyrazole) co-crystal PBX explosives.

Journal of molecular modeling·2026
查看所有相关文章

相关实验视频

Updated: Jun 23, 2025

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids
08:21

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids

Published on: April 13, 2022

2.6K

通过量子启发的算法高效的分子构造生成.

Yunting Li1,2, Xiaopeng Cui2, Zhaoping Xiong3

  • 1Institute for Nanoelectronic Devices and Quantum Computing, Fudan University, Shanghai, 200433, China.

Journal of molecular modeling
|June 25, 2024
PubMed
概括
此摘要是机器生成的。

一个新的量子启发的算法显著加快了药物设计的分子展开速度,超过了传统方法. 这种方法为复杂的优化问题提供了可行的解决方案,甚至在成熟的量子硬件可用之前.

关键词:
药物设计 药物设计产生分子形状的生成.分子对接是分子对接.分子展开的分子展开.量子化是一种量子化.量子启发的灵感来自于量子.

更多相关视频

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.2K
Author Spotlight: In Silico Creation and Impact of Carbonylated Amino Acids on Protein Structure and Function
05:57

Author Spotlight: In Silico Creation and Impact of Carbonylated Amino Acids on Protein Structure and Function

Published on: April 26, 2024

361

相关实验视频

Last Updated: Jun 23, 2025

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids
08:21

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids

Published on: April 13, 2022

2.6K
Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.2K
Author Spotlight: In Silico Creation and Impact of Carbonylated Amino Acids on Protein Structure and Function
05:57

Author Spotlight: In Silico Creation and Impact of Carbonylated Amino Acids on Protein Structure and Function

Published on: April 26, 2024

361

科学领域:

  • 计算化学的计算化学
  • 量子计算是一种量子计算.
  • 药物设计 药物设计

背景情况:

  • 分子展开 (MU) 对于基于结构的药物设计至关重要,但仍然是一个复杂的组合优化挑战.
  • 量子化 (QA) 显示出优化方面的承诺,但当前的硬件仍在努力为MU超越经典模拟化 (SA).
  • 提出了一种新的量子启发算法,以解决SA的局限性和MU的当前QA硬件.

研究的目的:

  • 引入量子启发的分子展开 (MU) 算法,超越传统的模拟化 (SA).
  • 开发一个紧的相位编码方法,以有效地减少表示空间.
  • 使用QM9数据集验证方法,并将性能与SA和量子近似优化算法 (QAOA) 进行比较.

主要方法:

  • 定义了分子展开 (MU) 目标函数,一个高阶不受约束的二进制优化 (HUBO) 问题.
  • 一种紧的相位编码方法将变量分离并编码成二进制表示.
  • 量子启发的模拟分叉算法被用于优化,使用密度函数理论 (DFT) 数据和QAOA模拟进行验证.

主要成果:

  • 量子启发的方法与DFT生成的形状相比,实现了微不足道的平方根平均偏差 (<0.5Å),证实了它的有效性.
  • 与模拟化 (SA) 相比,目标的中位时间减少了五倍.
  • 量子近似优化算法 (QAOA) 模拟表明了实现最佳结果的潜力.

结论:

  • 量子启发的算法,如模拟分叉算法,为解决分子展开问题提供了强大的替代方案.
  • 拟议的相位编码方法通过减少表示空间,显著提高了效率.
  • 这些发现突出了量子启发方法对复杂的优化任务的实际适用性,即使是在当前开发量子硬件的时代.