MolADI: A Web Server for Automatic Analysis of Protein–Small Molecule Dynamic Interactions

Protein–ligand interaction analysis is important for drug discovery and rational protein design. The existing online tools adopt only a single conformation of the complex structure for calculating and displaying the interactions, whereas both protein residues and ligand molecules are flexible to som...

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Detalles Bibliográficos
Autores principales: Bai, Bing, Zou, Rongfeng, Chan, H. C. Stephen, Li, Hongchun, Yuan, Shuguang
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8347168/
https://www.ncbi.nlm.nih.gov/pubmed/34361778
http://dx.doi.org/10.3390/molecules26154625
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author Bai, Bing
Zou, Rongfeng
Chan, H. C. Stephen
Li, Hongchun
Yuan, Shuguang
author_facet Bai, Bing
Zou, Rongfeng
Chan, H. C. Stephen
Li, Hongchun
Yuan, Shuguang
author_sort Bai, Bing
collection PubMed
description Protein–ligand interaction analysis is important for drug discovery and rational protein design. The existing online tools adopt only a single conformation of the complex structure for calculating and displaying the interactions, whereas both protein residues and ligand molecules are flexible to some extent. The interactions evolved with time in the trajectories are of greater interest. MolADI is a user-friendly online tool which analyzes the protein–ligand interactions in detail for either a single structure or a trajectory. Interactions can be viewed easily with both 2D graphs and 3D representations. MolADI is available as a web application.
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spelling pubmed-83471682021-08-08 MolADI: A Web Server for Automatic Analysis of Protein–Small Molecule Dynamic Interactions Bai, Bing Zou, Rongfeng Chan, H. C. Stephen Li, Hongchun Yuan, Shuguang Molecules Article Protein–ligand interaction analysis is important for drug discovery and rational protein design. The existing online tools adopt only a single conformation of the complex structure for calculating and displaying the interactions, whereas both protein residues and ligand molecules are flexible to some extent. The interactions evolved with time in the trajectories are of greater interest. MolADI is a user-friendly online tool which analyzes the protein–ligand interactions in detail for either a single structure or a trajectory. Interactions can be viewed easily with both 2D graphs and 3D representations. MolADI is available as a web application. MDPI 2021-07-30 /pmc/articles/PMC8347168/ /pubmed/34361778 http://dx.doi.org/10.3390/molecules26154625 Text en © 2021 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Bai, Bing
Zou, Rongfeng
Chan, H. C. Stephen
Li, Hongchun
Yuan, Shuguang
MolADI: A Web Server for Automatic Analysis of Protein–Small Molecule Dynamic Interactions
title MolADI: A Web Server for Automatic Analysis of Protein–Small Molecule Dynamic Interactions
title_full MolADI: A Web Server for Automatic Analysis of Protein–Small Molecule Dynamic Interactions
title_fullStr MolADI: A Web Server for Automatic Analysis of Protein–Small Molecule Dynamic Interactions
title_full_unstemmed MolADI: A Web Server for Automatic Analysis of Protein–Small Molecule Dynamic Interactions
title_short MolADI: A Web Server for Automatic Analysis of Protein–Small Molecule Dynamic Interactions
title_sort moladi: a web server for automatic analysis of protein–small molecule dynamic interactions
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8347168/
https://www.ncbi.nlm.nih.gov/pubmed/34361778
http://dx.doi.org/10.3390/molecules26154625
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AT lihongchun moladiawebserverforautomaticanalysisofproteinsmallmoleculedynamicinteractions
AT yuanshuguang moladiawebserverforautomaticanalysisofproteinsmallmoleculedynamicinteractions

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