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Videos de Conceptos Relacionados

Ligand Binding Sites02:40

Ligand Binding Sites

Proteins are dynamic macromolecules that carry out a wide variety of essential processes; however, the activities of most proteins depend on their interactions with other molecules or ions, known as ligands.
Protein-ligand interactions are quite specific; even though numerous potential ligands surround a cellular protein at any given time, only a particular ligand can bind to that protein. Moreover, a ligand binds only to a dedicated area on the surface of the protein, known as the...
Ligand Binding Sites02:40

Ligand Binding Sites

Proteins are dynamic macromolecules that carry out a wide variety of essential processes; however, the activities of most proteins depend on their interactions with other molecules or ions, known as ligands.
Protein-ligand interactions are quite specific; even though numerous potential ligands surround a cellular protein at any given time, only a particular ligand can bind to that protein. Moreover, a ligand binds only to a dedicated area on the surface of the protein, known as the...
Metal-Ligand Bonds02:51

Metal-Ligand Bonds

The hemoglobin in the blood, the chlorophyll in green plants, vitamin B-12, and the catalyst used in the manufacture of polyethylene all contain coordination compounds. Ions of the metals, especially the transition metals, are likely to form complexes.
In these complexes, transition metals form coordinate covalent bonds, a kind of Lewis acid-base interaction in which both of the electrons in the bond are contributed by a donor (Lewis base) to an electron acceptor (Lewis acid). The Lewis acid in...
Complexometric Titration: Ligands00:43

Complexometric Titration: Ligands

Different monodentate and polydentate ligands are used as complexing agents in complexometric titration reactions. The formation of complexes by mono- and bidentate ligands involves two or more intermediate steps, limiting their use as complexing agents. In comparison, polydentate ligands can form complexes with metal ions in a single-step process, facilitating sharper end points. This means polydentate ligands, such as amino carboxylic acid derivatives, are most commonly employed in...
Introduction to Chemical Bonds01:01

Introduction to Chemical Bonds

Chemical Bonds
The electrons of the outermost energy level determine the energetic stability of the atom and its tendency to form chemical bonds with other atoms. The innermost electron shell has a maximum capacity of two electrons, but the next two electron shells can each have a maximum of eight electrons. This is known as the octet rule, which states that, with the exception of the innermost shell, atoms are most stable energetically when they have eight electrons in their valence shell, the...
Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...

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Video Experimental Relacionado

Updated: Jun 10, 2026

Modeling Ligands into Maps Derived from Electron Cryomicroscopy
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Modeling Ligands into Maps Derived from Electron Cryomicroscopy

Published on: July 19, 2024

Agua en la cavidad-ligando de reconocimiento de agua.

Riccardo Baron1, Piotr Setny, J Andrew McCammon

  • 1Department of Chemistry and Biochemistry, Center for Theoretical Biological Physics, Howard Hughes Medical Institute, University of California, San Diego, California 92093, USA. rbaron@mccammon.ucsd.edu

Journal of the American Chemical Society
|August 11, 2010
PubMed
Resumen

Agua Agua Agua Agua Agua Agua Agua

Área de la Ciencia:

  • Química computacional es la química computacional.
  • La biofísica es la biofísica.
  • Química física es la química física de las cosas.

Sus antecedentes:

  • El reconocimiento molecular es crucial en los procesos biológicos.
  • Comprender la termodinámica de las interacciones moleculares es clave.
  • El papel de la termodinámica de disolventes es a menudo complejo y subestimado.

Objetivo del estudio:

  • Investigar las contribuciones termodinámicas del agua al reconocimiento molecular.
  • Para analizar los cambios de energía libre, entalpía y entropía durante la asociación cavidad-ligando.
  • Para explorar cómo las diferentes propiedades físico-químicas afectan a estas firmas termodinámicas.

Principales métodos:

  • Simulaciones de dinámica molecular del disolvente explícito.

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  • Cálculo de los cambios de energía libre, entalpía y entropía.
  • Análisis de siete sistemas modelo con diversas propiedades.

    • Principales resultados:

    • Se encontraron diversas firmas termodinámicas en la asociación cavidad-ligando.
    • Demostró que las contribuciones entálpicas o entrópicas del agua pueden impulsar la unión o el rechazo.
    • Reveló la imagen a nanoescala de la termodinámica de la hidratación.

    Conclusiones:

    • La termodinámica del agua influye significativamente en el reconocimiento molecular.
    • Proporciona ideas para interpretar y diseñar experimentos de unión proteína-ligando.
    • Ofrece nuevos enfoques para la estimación de la entropía del disolvente en sistemas complejos y mejora los modelos de simulación.