相关实验视频

Updated: Aug 6, 2026

Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR

Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D ¹H NMR

Published on: December 16, 2013

化学转移转移:一种有效的策略,用ARTINA进行蛋白质NMR赋值

Henry Wetton¹, Piotr Klukowski¹, Roland Riek¹

¹Institute of Molecular Physical Science, ETH Zurich, Zurich, Switzerland.

Frontiers in molecular biosciences

|October 19, 2023

概括

在NMR光谱学中,ARTINA-CST使用深度学习自动化化学转移 (CST). 这种新的方法在没有人类监督的情况下快速分配蛋白质化学转移,加速了药物发现和蛋白质研究的研究.

科学领域:

生物物理学的生物物理.
计算化学计算化学
结构生物学结构生物学

背景情况:

化学转移 (CST) 是一种关键的NMR光谱技术,用于分配蛋白质的化学转移.
它依赖于类似蛋白质系统 (源) 的现有赋值来预测目标系统的赋值.
目前的CST方法通常需要大量的实验数据和手动干预.

研究的目的:

开发一种基于深度学习的自动化工作流程,用于化学转移 (CST).
显著减少计算时间,并消除CST所需的人类监督.
通过各种数据集验证拟议方法的有效性和稳定性.

主要方法:

开发ARTINA-CST,这是一个用于自动化CST的深度学习工作流.
使用三种不同的合成和实验数据集进行方法表征.
与现有的CST方法对比计算时间和准确性.

主要成果:

ARTINA-CST成功地自动化了CST程序,在几个小时内完成了任务.
该方法表现出稳定性和有效性,即使源蛋白和蛋白之间存在很大差异.
在所有测试的数据集中,化学转移分配的高准确性得到了实现.

结论:

ARTINA-CST提供了一种快速,自动化和无监督的解决方案,用于通过CST通过蛋白质化学转移分配.
工作流在各种蛋白质系统中是有效的,包括具有显著结构分歧的蛋白质系统.
阿尔蒂纳-CST有望成为基于NMR的研究的宝贵工具,包括药物发现和蛋白质相互作用研究.

关键词:

艺术艺术艺术飞翔飞翔飞翔这是NMR的NMR.自动化的分配分配分配.自动化的光谱分析分析.机器学习是机器学习.蛋白质蛋白质是蛋白质蛋白质的组成部分.

更多相关视频

Nuclear Magnetic Resonance Spectroscopy for the Identification of Multiple Phosphorylations of Intrinsically Disordered Proteins

Nuclear Magnetic Resonance Spectroscopy for the Identification of Multiple Phosphorylations of Intrinsically Disordered Proteins

Published on: December 27, 2016

Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy

Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy

Published on: September 17, 2017

相关概念视频

Proton (¹H) NMR: Chemical Shift

Proton (¹H) NMR: Chemical Shift

Organic molecules primarily contain carbon and hydrogen atoms. While all the hydrogen isotopes are NMR-active, protium or hydrogen-1 is the most abundant. It has a significant energy separation between its nuclear spin states due to its large gyromagnetic ratio. As per Boltzmann's distribution, an increase in the energy separation implies a greater excess population of nuclei available for excitation, resulting in a strong NMR absorption signal.
Absorption signals of all the protium nuclei...

NMR Spectroscopy: Chemical Shift Overview

NMR Spectroscopy: Chemical Shift Overview

The position of the absorption signal of a sample is reported relative to the position of the signal of tetramethylsilane (TMS), which is added as an internal reference while recording spectra. The difference between the absorption frequencies of the sample and TMS (in Hz) is divided by the spectrometer operating frequency (in MHz) to obtain a dimensionless quantity called the chemical shift. It is reported on the δ (delta) scale and expressed in parts per million.
For instance, the proton...

¹H NMR Chemical Shift Equivalence: Homotopic and Heterotopic Protons

¹H NMR Chemical Shift Equivalence: Homotopic and Heterotopic Protons

Protons in identical electronic environments within a molecule are chemically equivalent and have the same chemical shift. The replacement test is a useful tool to identify chemical equivalence and predict NMR spectra. A substituent replaces each of the protons being examined and the resulting molecules are compared. If the same molecule is obtained, the protons are equivalent or homotopic. Replacement of any hydrogens in ethane by chlorine yields chloroethane because all six protons are...

¹H NMR Chemical Shift Equivalence: Enantiotopic and Diastereotopic Protons

¹H NMR Chemical Shift Equivalence: Enantiotopic and Diastereotopic Protons

Replacing each alpha-hydrogen in chloroethane by bromine (or a different functional group) yields a pair of enantiomers. Such protons are called prochiral or enantiotopic and are related by a mirror plane. Enantiotopic protons are chemically equivalent in an achiral environment. Because most proton NMR spectra are recorded using achiral solvents, enantiotopic hydrogens yield a single signal.
In chiral compounds such as 2-butanol, replacing the methylene hydrogens at C3 produces a pair of...

NMR Spectroscopy Of Amines

NMR Spectroscopy Of Amines

In proton NMR spectroscopy, primary amines and secondary amines showcase their N–H protons as a broad signal in the chemical shift range between δ 0.5 and 5 ppm. The exact position in this range depends on several factors, including sample concentration, hydrogen bonding, and the type of solvent used. Since amine protons undergo fast proton exchange in solution, the protons are labile and therefore do not participate in any splitting with adjacent protons. Thus, the observed peak is...

Insensitive Nuclei Enhanced by Polarization Transfer (INEPT)

Insensitive Nuclei Enhanced by Polarization Transfer (INEPT)

Insensitive Nuclei Enhanced by Polarization Transfer (INEPT) is an advanced Nuclear Magnetic Resonance (NMR) technique specifically designed to detect and enhance the signals of low-abundance nuclei, such as carbon-13 and nitrogen-15, in small molecules. The fundamental principle behind INEPT is the transfer of polarization from a more abundant and highly polarizable nucleus, typically hydrogen-1, to the low-abundance nucleus of interest. This process effectively boosts the NMR signal of the...