Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Concept Videos

Protein-Drug Binding: Determination Methods01:22

Protein-Drug Binding: Determination Methods

211
Determining protein-drug binding can be achieved through indirect and direct methods, each providing valuable insights into the interaction between proteins and drugs.
Indirect methods involve isolating the bound drug from its free form in biological samples such as blood, serum, or plasma. These techniques aim to measure the percentage of drugs bound to proteins. Equilibrium dialysis is a commonly used method where the free drug concentration at equilibrium is measured by separating the bound...
211
Conserved Binding Sites01:49

Conserved Binding Sites

4.2K
Many proteins’ biological role depends on their interactions with their ligands, small molecules that bind to specific locations on the protein known as ligand-binding sites. Ligand-binding sites are often conserved among homologous proteins as these sites are critical for protein function.
Binding sites are often located in large pockets, and if their location on a protein’s surface is unknown, it can be predicted using various approaches. The energetic method computationally...
4.2K

You might also read

Related Articles

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

Sort by
Same author

Production of green adhesives from sustainable proteins derived from municipal wastewater treatment plant sludges and potential enhancements from soy protein amending.

Journal of environmental management·2025
Same author

Interactions of CO and/or H<sub>2</sub>O with mesoporous oxide-supported metal catalysts: the role of MSI effects.

Chemical communications (Cambridge, England)·2025
Same author

Evaluating the Suitability of Linear and Nonlinear Regression Approaches for the Langmuir Adsorption Model as Applied toward Biomass-Based Adsorbents: Testing Residuals and Assessing Model Validity.

Langmuir : the ACS journal of surfaces and colloids·2024
Same author

Selective and Concentrative Enteropancreatic Recirculation of Antibiotics by Pigs.

Antibiotics (Basel, Switzerland)·2024
Same author

Impacts of Diet on Reproductive Performance of Captive American Alligators (<i>Alligator mississippiensis</i>).

Animals : an open access journal from MDPI·2023
Same author

Costs and benefits of community water fluoridation in remote Aboriginal communities of the Northern Territory.

The Australian journal of rural health·2023

Related Experiment Video

Updated: Jul 11, 2025

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
08:49

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis

Published on: June 20, 2025

217

Predicting molecular docking of per- and polyfluoroalkyl substances to blood protein using generative artificial

Dhan Lord B Fortela1,2, Ashley P Mikolajczyk1,2, Miranda R Carnes1

  • 1Department of Chemical Engineering, University of Louisiana, Lafayette, LA 70504, USA.

Biotechniques
|November 10, 2023
PubMed
Summary

This study used AI to predict how per- and polyfluoroalkyl substances (PFAs) bind to blood proteins, offering insights into their environmental and human health impacts.

Keywords:
blood proteinsgenerative artificial intelligencehuman healthmolecular dockingper- and polyfluoroalkyl substancestarget-based screening

More Related Videos

Application of I TASSER, trRosetta, UCSF Chimera, HADDOCK server, and HEX loria for De Novo and In Silico Design of Proteins
05:08

Application of I TASSER, trRosetta, UCSF Chimera, HADDOCK server, and HEX loria for De Novo and In Silico Design of Proteins

Published on: July 8, 2025

9
Author Spotlight: Streamlining Protein Target Prediction and Validation via Molecular Docking and CETSA
10:21

Author Spotlight: Streamlining Protein Target Prediction and Validation via Molecular Docking and CETSA

Published on: February 23, 2024

2.6K

Related Experiment Videos

Last Updated: Jul 11, 2025

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
08:49

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis

Published on: June 20, 2025

217
Application of I TASSER, trRosetta, UCSF Chimera, HADDOCK server, and HEX loria for De Novo and In Silico Design of Proteins
05:08

Application of I TASSER, trRosetta, UCSF Chimera, HADDOCK server, and HEX loria for De Novo and In Silico Design of Proteins

Published on: July 8, 2025

9
Author Spotlight: Streamlining Protein Target Prediction and Validation via Molecular Docking and CETSA
10:21

Author Spotlight: Streamlining Protein Target Prediction and Validation via Molecular Docking and CETSA

Published on: February 23, 2024

2.6K

Area of Science:

  • Environmental Chemistry
  • Computational Toxicology
  • Biochemistry

Background:

  • Rising environmental and human blood levels of per- and polyfluoroalkyl substances (PFAs) raise health concerns.
  • Understanding PFA accumulation pathways in the human body is crucial.

Purpose of the Study:

  • To computationally assess the molecular docking affinity of diverse PFAs with blood proteins.
  • To explore the potential of machine learning for predicting PFA interactions within the human body.

Main Methods:

  • Utilized DiffDock, a generative machine learning algorithm for protein-ligand blind docking.
  • Employed computational methods to simulate and analyze PFA-protein interactions.

Main Results:

  • The study computationally evaluated PFA binding affinities to blood proteins.
  • DiffDock demonstrated potential for rapid assessment of PFA interactions.

Conclusions:

  • Computational docking with DiffDock can provide insights into PFA fate and molecular pathways in humans.
  • This approach may aid in understanding the toxicological mechanisms and health risks associated with PFAs.