scholarly journals Discovery of small molecular inhibitors for interleukin-33/ST2 protein–protein interaction: a virtual screening, molecular dynamics simulations and binding free energy calculations

2022 ◽  
Author(s):  
Tan Thanh Mai ◽  
Phuc Gia Nguyen ◽  
Minh-Tri Le ◽  
Thanh-Dao Tran ◽  
Phuong Nguyen Hoai Huynh ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Virtual Screening ◽  
Binding Free Energy ◽  
Free Energy Calculations ◽  
Interleukin 33 ◽  
Protein Protein Interaction ◽  
Binding Free Energy Calculations ◽  
Dynamics Simulations ◽  
Small Molecular Inhibitors

scholarly journals Understanding the microscopic binding mechanism of hydroxylated and sulfated polybrominated diphenyl ethers with transthyretin by molecular docking, molecular dynamics simulations and binding free energy calculations

2017 ◽  
Vol 13 (4) ◽  
pp. 736-749 ◽  
Author(s):  
Huiming Cao ◽  
Yuzhen Sun ◽  
Ling Wang ◽  
Chunyan Zhao ◽  
Jianjie Fu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Molecular Docking ◽  
Polybrominated Diphenyl Ethers ◽  
Binding Free Energy ◽  
Free Energy Calculations ◽  
Binding Mechanism ◽  
Diphenyl Ethers ◽  
Binding Free Energy Calculations ◽  
Dynamics Simulations

The binding of TTR with sulfated-PBDEs and OH-PBDEs shows different molecular recognition mechanisms.

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