Exploring the mechanisms of diazinon adsorption onto alpha and beta cyclodextrins through molecular dynamics simulations: Insights into environmentally friendly pesticide remediation

Exploring the mechanisms of diazinon adsorption onto alpha and beta cyclodextrins through molecular dynamics simulations: Insights into environmentally friendly pesticide remediation

This study investigated the adsorption of Diazinon on α and β-Cyclodextrins (CDs) through Molecular Dynamics Simulations. The entrance point variation in diazinon adsorption is analyzed, revealing distinct preferences for entry into α and β-CDs. The center of mass distance of diazinon and CDs is inv...

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Bibliographic Details
Main Authors: Maryam Farajpour Mojdehi, Seyed Faridedin Rafie, Nidal Abu-Zahra, Omid Saghatchian, Zahra Shams Ghamsari, Fatemeh Mahmoudi, Hani Sayahi, Seyed Majid Hashemianzadeh
Format: Article
Language:English
Published: Elsevier 2024-03-01
Series:Results in Engineering
Subjects:
Diazinon
Organophosphate insecticide
Cyclodextrins
Molecular dynamics simulations
Binding affinity
Free energy
Online Access:http://www.sciencedirect.com/science/article/pii/S2590123024002731

Internet

http://www.sciencedirect.com/science/article/pii/S2590123024002731

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