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Peptide Bonds02:43

Peptide Bonds

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A peptide bond covalently attaches amino acids through a dehydration reaction. One amino acid's carboxyl group and another amino acid's amino group combine, releasing a water molecule. The resulting bond is the peptide bond. The products that such linkages form are peptides. As more amino acids join this growing chain, the resulting chain is a polypeptide. Each polypeptide has a free amino group at one end. This end has the N-terminal, or the amino-terminal, and the other end has a free...
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Protein and Protein Structure02:15

Protein and Protein Structure

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Proteins are one of the most abundant organic molecules in living systems and have the most diverse range of functions of all macromolecules. Proteins may be structural, regulatory, contractile, or protective. They may serve in transport, storage, or membranes; or they may be toxins or enzymes. Their structures, like their functions, vary greatly. They are all, however, amino acid polymers arranged in a linear sequence.
A protein's shape is critical to its function. For example, an enzyme...
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Covalently Linked Protein Regulators02:04

Covalently Linked Protein Regulators

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Proteins can undergo many types of post-translational modifications, often in response to changes in their environment. These modifications play an important role in the function and stability of these proteins. Covalently linked molecules include functional groups, such as methyl, acetyl, and phosphate groups, and also small proteins, such as ubiquitin. There are around 200 different types of covalent regulators that have been identified.
These groups modify specific amino acids in a protein....
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Predicting Molecular Geometry02:27

Predicting Molecular Geometry

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VSEPR Theory for Determination of Electron Pair Geometries
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X-linked Traits01:19

X-linked Traits

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In most mammalian species, females have two X sex chromosomes and males have an X and Y. As a result, mutations on the X chromosome in females may be masked by the presence of a normal allele on the second X. In contrast, a mutation on the X chromosome in males more often causes observable biological defects, as there is no normal X to compensate. Trait variations arising from mutations on the X chromosome are called “X-linked”.
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Stereoisomerism of Cyclic Compounds02:33

Stereoisomerism of Cyclic Compounds

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In this lesson, we delve into the role of ring conformation and its stability, which determines the spatial arrangement and, consequently, the molecular symmetry and stereoisomerism of cyclic compounds. 1,2-Dimethylcyclohexane is used as a case study to evaluate the possible number of stereoisomers. Here, given the multiple (n = 2) chiral centers, there are 2n = 4 possible configurations that lack a plane of symmetry, as the ring skeleton exists in a non-planar chair conformation. In addition,...
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Video Experimental Relacionado

Updated: Feb 7, 2026

Constructing Thioether/Vinyl Sulfide-tethered Helical Peptides Via Photo-induced Thiol-ene/yne Hydrothiolation
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Constructing Thioether/Vinyl Sulfide-tethered Helical Peptides Via Photo-induced Thiol-ene/yne Hydrothiolation

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StrEAMM-Thioether: Predicción Eficiente de Estructuras para Péptidos Cíclicos Vinculados por Tioéter

Minh Ngoc Ho1, Jiayuan Miao1, Yi Shan2

  • 1Department of Chemistry, School of Arts and Sciences, Tufts University, Medford, Massachusetts 02155, United States.

The journal of physical chemistry. B
|February 6, 2026
PubMed
Resumen
Este resumen es generado por máquina.

Desarrollamos un método de aprendizaje automático para predecir estructuras de péptidos cíclicos, mejorando el descubrimiento de fármacos. Esta herramienta computacional modela con precisión péptidos cíclicos vinculados por tioéter, ayudando en el diseño de terapias novedosas.

Palabras clave:
péptidos cíclicostioéterpredicción de estructurasdescubrimiento de fármacosterapéuticaaprendizaje automáticoquímica computacionalbiofísicaquímica medicinal

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Área de la Ciencia:

  • Química computacional
  • Biofísica
  • Química medicinal

Sus antecedentes:

  • Los péptidos cíclicos son terapéuticas prometedoras dirigidas a interacciones proteína-proteína y membranas celulares.
  • La predicción de conjuntos estructurales de péptidos cíclicos es crucial para el diseño racional de fármacos, pero es experimentalmente desafiante.
  • Los métodos computacionales existentes, como la dinámica molecular (MD), son computacionalmente intensivos.

Objetivo del estudio:

  • Expandir la plataforma StrEAMM (Structural Ensembles Achieved by Molecular Dynamics and Machine Learning) para péptidos cíclicos vinculados por tioéter.
  • Desarrollar un método computacional rápido y preciso para predecir conjuntos estructurales de péptidos cíclicos vinculados por tioéter.
  • Facilitar el diseño y descubrimiento de terapéuticas de péptidos cíclicos compatibles con el cribado por display de ARNm.

Principales métodos:

  • Desarrollo y entrenamiento de modelos de redes neuronales gráficas dentro del marco StrEAMM.
  • Aplicación de los modelos para predecir conjuntos estructurales de péptidos cíclicos vinculados por tioéter.
  • Síntesis y caracterización experimental de péptidos cíclicos predichos utilizando Resonancia Magnética Nuclear (RMN) en solución.

Principales resultados:

  • Los modelos StrEAMM-tioéter predicen con precisión conjuntos estructurales para péptidos cíclicos vinculados por tioéter.
  • Se identificaron cuatro pentapéptidos cíclicos vinculados por tioéter como bien estructurados según las predicciones del modelo.
  • La caracterización experimental por RMN mostró un acuerdo general con las estructuras predichas computacionalmente.

Conclusiones:

  • Los modelos StrEAMM-tioéter proporcionan un método rápido y fiable para predecir conjuntos estructurales de péptidos cíclicos.
  • Este enfoque agiliza el diseño y descubrimiento de terapéuticas de péptidos cíclicos.
  • Los modelos pueden integrarse con plataformas de display de ARNm para un descubrimiento de fármacos eficiente.