Search research articles

ABOUT JoVE

Overview Leadership Blog JoVE Help Center

AUTHORS

Publishing Process Editorial Board Scope & Policies Peer Review FAQ Submit

LIBRARIANS

Testimonials Subscriptions Access Resources Library Advisory Board FAQ

RESEARCH

JoVE Journal Methods Collections JoVE Encyclopedia of Experiments Archive

EDUCATION

JoVE Core JoVE Business JoVE Science Education JoVE Lab Manual Faculty Resource Center Faculty Site

Terms & Conditions of Use

Related Concept Videos

Design Example: Traverse Angle Computations

Design Example: Traverse Angle Computations

Traverse angle computations are a critical component of surveying, used to compute the internal angles within a closed traverse. A traverse consists of a series of connected lines forming a closed loop, often used for land boundary delineation or mapping. Calculating the internal angles ensures accuracy in the traverse geometry and is essential for checking survey data integrity.The process begins with known azimuths and bearings of the traverse sides. Internal angles at each vertex are...

Ligand Binding Sites

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 Sites

Ligand Binding Sites

Metal-Ligand Bonds

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...

Ligand Binding and Linkage

Ligand Binding and Linkage

Allosteric proteins have more than one ligand binding site; the binding of a ligand to any of these sites influences the binding of ligands to the other sites. When a protein is allosteric, its binding sites are called coupled or linked. In the case of enzymes, the site that binds to the substrate is known as the active site and the other site is known as the regulatory site. When a ligand binds to the regulatory site, this leads to conformational changes in the protein that can influence...

Ligand Binding and Linkage

Ligand Binding and Linkage

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by

Same author

A Solvent Selection Framework for Porous Organic Polymers.

Journal of chemical information and modeling·2025

Same author

All Roads Lead to Carbinolamine: QM/MM Study of Enzymatic C-N Bond Cleavage in Anaerobic Glycyl Radical Enzyme Choline Trimethylamine-Lyase (CutC).

The journal of physical chemistry. B·2025

Same author

Cu(I)-Catalyzed Stereoselective Glycosylation of "Electron-Deficient" Glycals.

The Journal of organic chemistry·2025

Same author

3× Axial vs 3× Equatorial: The Δ<i>G</i><sub>GA</sub> Value Is a Robust Computational Measure of Substituent Steric Effects.

Journal of the American Chemical Society·2021

Same author

Catalytic mechanism of the colistin resistance protein MCR-1.

Organic & biomolecular chemistry·2021

Same author

Building a Toolbox for the Analysis and Prediction of Ligand and Catalyst Effects in Organometallic Catalysis.

Accounts of chemical research·2021

Same journal

Synthetic Porous Carbons for High-Energy, High-Power Supercapacitors.

Chemical reviews·2026

Same journal

Navigating Misfolded Terrain: ER-Associated Degradation of Membrane Proteins.

Chemical reviews·2026

Same journal

Ink Design for Printing Perovskite Solar Cells and Modules.

Chemical reviews·2026

Same journal

Advanced Single-Atom Catalysts for Thermal-Catalytic C1 Chemistry.

Chemical reviews·2026

Same journal

Copper-Dependent Polysaccharide Monooxygenases: Mechanism and Function.

Chemical reviews·2026

Same journal

To Biotic or Abiotic: Biohybrid Systems for Artificial Photosynthesis.

Chemical reviews·2026

See all related articles

Search research articles

Related Experiment Video

Updated: Jan 28, 2026

Predicting Catalyst Extrudate Breakage Based on the Modulus of Rupture

Predicting Catalyst Extrudate Breakage Based on the Modulus of Rupture

Published on: May 13, 2018

Computational Ligand Descriptors for Catalyst Design.

Derek J Durand¹, Natalie Fey¹

¹School of Chemistry , University of Bristol , Cantock's Close , Bristol BS8 1TS , U.K.

Chemical Reviews

|February 26, 2019

Summary

This summary is machine-generated.

This review surveys calculated ligand descriptors for homogeneous organometallic catalysis. These descriptors help fine-tune catalyst performance and guide the discovery and design of new catalysts.

More Related Videos

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids

Published on: April 13, 2022

Development of Heterogeneous Enantioselective Catalysts using Chiral Metal-Organic Frameworks MOFs

Development of Heterogeneous Enantioselective Catalysts using Chiral Metal-Organic Frameworks MOFs

Published on: January 17, 2020

Related Experiment Videos

Last Updated: Jan 28, 2026

Predicting Catalyst Extrudate Breakage Based on the Modulus of Rupture

Predicting Catalyst Extrudate Breakage Based on the Modulus of Rupture

Published on: May 13, 2018

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids

Published on: April 13, 2022

Development of Heterogeneous Enantioselective Catalysts using Chiral Metal-Organic Frameworks MOFs

Development of Heterogeneous Enantioselective Catalysts using Chiral Metal-Organic Frameworks MOFs

Published on: January 17, 2020

Area of Science:

Organometallic Chemistry
Catalysis Science

Background:

Ligands, such as phosphines and carbenes, are crucial for modifying homogeneous organometallic catalysts.
Fine-tuning catalyst performance (yields, rates, selectivity) is essential for efficient chemical synthesis.

Purpose of the Study:

To survey calculated ligand descriptors for homogeneous organometallic catalysis.
To provide a resource for understanding the relationship between ligand properties and catalyst performance.
To guide the discovery, optimization, and design of catalysts through descriptor-led approaches.

Main Methods:

Review and comparison of various approaches for calculating steric and electronic ligand parameters.
Compilation of descriptors for representative ligand sets: monodentate phosphorus(III) donors, bidentate P,P-donors, and carbenes.
Review of case studies illustrating the application of ligand descriptors in catalysis.

Main Results:

A comprehensive survey of calculated ligand descriptors is presented.
Different methods for quantifying steric and electronic properties are compared.
A curated dataset of descriptors for common ligand types is provided.

Conclusions:

Ligand descriptors offer a valuable tool for understanding and optimizing homogeneous organometallic catalysis.
Descriptor-led studies can effectively inform experimental design and catalyst development.
Best practices for model comparison and evaluation are highlighted to maximize the utility of descriptors.