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¹H NMR of Conformationally Flexible Molecules: Temporal Resolution00:52

¹H NMR of Conformationally Flexible Molecules: Temporal Resolution

825
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...
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Assembly of Signaling Complexes01:30

Assembly of Signaling Complexes

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Multiprotein signaling complexes are formed in a dynamic process involving protein-protein interactions at the cytoplasmic domain of transmembrane receptors or enzymatic and non-enzymatic proteins associated with the receptor. These complexes ensure the activation and propagation of intracellular signals that regulate cell functions.
Interaction domains in cell signaling
Interaction domains recognize exposed features of their binding partners containing post-translationally modified sequences,...
5.7K
¹H NMR: Long-Range Coupling01:27

¹H NMR: Long-Range Coupling

1.7K
The coupling interactions of nuclei across four or more bonds are usually weak, with J values less than 1 Hz. While these are usually not observed in spectra, the presence of multiple bonds along the coupling pathway can result in observable long-range coupling.
In alkenes, spin information is communicated via σ–π overlap, as seen in allylic (four-bond) and homoallylic (five-bond) couplings. These coupling interactions are stronger when the σ bond is parallel to the alkene...
1.7K
Cycloaddition Reactions: MO Requirements for Thermal Activation01:16

Cycloaddition Reactions: MO Requirements for Thermal Activation

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Thermal cycloadditions are reactions where the source of activation energy needed to initiate the reaction is provided in the form of heat. A typical example of a thermally-allowed cycloaddition is the Diels–Alder reaction, which is a [4 + 2] cycloaddition. In contrast, a [2 + 2] cycloaddition is thermally forbidden.
3.5K
Pericyclic Reactions: Introduction01:17

Pericyclic Reactions: Introduction

8.3K
Pericyclic reactions are organic reactions that occur via a concerted mechanism without generating any intermediates. The reactions proceed through the movement of electrons in a closed loop to form a cyclic transition state, where rearrangement of the σ and π bonds yields specific products.
Pericyclic reactions can be classified into three categories: electrocyclic reactions, cycloaddition reactions, and sigmatropic rearrangements. Electrocyclic reactions and sigmatropic...
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Valence Bond Theory and Hybridized Orbitals02:38

Valence Bond Theory and Hybridized Orbitals

19.2K
According to valence bond theory, a covalent bond results when: (1) an orbital on one atom overlaps an orbital on a second atom, and (2) the single electrons in each orbital combine to form an electron pair. The strength of a covalent bond depends on the extent of overlap of the orbitals involved. Maximum overlap is possible when the orbitals overlap on a direct line between the two nuclei.
A σ bond (single bond in a Lewis structure) is a covalent bond in which the electron density is...
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Video Experimental Relacionado

Updated: Jun 20, 2025

Microfluidic On-chip Capture-cycloaddition Reaction to Reversibly Immobilize Small Molecules or Multi-component Structures for Biosensor Applications
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Microfluidic On-chip Capture-cycloaddition Reaction to Reversibly Immobilize Small Molecules or Multi-component Structures for Biosensor Applications

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Enlace y detección de diversas moléculas pequeñas utilizando pseudociclos de forma complementaria

Linna An1,2, Meerit Said1,2, Long Tran2,3,4

  • 1Department of Biochemistry, University of Washington, Seattle, WA, USA.

Science (New York, N.Y.)
|July 18, 2024
PubMed
Resumen
Este resumen es generado por máquina.

Desarrollamos un método de aprendizaje profundo para diseñar proteínas de unión de moléculas pequeñas para aplicaciones de detección. Este enfoque crea enlaces de alta afinidad para diversas moléculas, lo que permite nuevas tecnologías de sensores.

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Área de la Ciencia:

  • Ingeniería de proteínas
  • Biotecnología
  • Biología computacional

Sus antecedentes:

  • Diseñar proteínas con capacidades específicas de unión de moléculas pequeñas es un desafío.
  • Los métodos existentes a menudo carecen de versatilidad para diversos objetivos moleculares.

Objetivo del estudio:

  • Desarrollar un nuevo enfoque computacional para el diseño de proteínas de unión de moléculas pequeñas de alta afinidad.
  • Para crear proteínas adecuadas para aplicaciones posteriores como la detección y la dimerización inducida químicamente.

Principales métodos:

  • Utilizó el aprendizaje profundo para generar pseudocíclos de proteínas con formas de bolsillo de unión ajustables.
  • Empleado acoplamiento computacional para identificar diseños de proteínas complementarias para moléculas pequeñas objetivo.
  • Se han optimizado las superficies de interacción para una alta afinidad de unión y se ha realizado un cribado experimental.

Principales resultados:

  • Se han diseñado y validado con éxito aglutinantes de alta afinidad para cuatro moléculas pequeñas distintas, incluido el metotrexato y la tiroxina.
  • Demostró la modularidad de las proteínas diseñadas mediante la creación de sistemas de dimerización inducida químicamente.
  • Sensores de nanoporo de bajo ruido diseñados utilizando los dominios de proteínas diseñados.

Conclusiones:

  • El enfoque de diseño de pseudocículos basado en el aprendizaje profundo es efectivo para crear enlaces de moléculas pequeñas de alta afinidad.
  • Los diseños modulares de proteínas facilitan el desarrollo de sistemas avanzados de biosensores y control molecular.
  • Este método ofrece una plataforma versátil para la ingeniería de proteínas con un amplio potencial biotecnológico.