Exploration of the selective binding mechanism of GSK3β via molecular modeling and molecular dynamics simulation studies

2020 ◽  
Vol 29 (4) ◽  
pp. 690-698
Author(s):  
Linkai Mou ◽  
Zilong Ma ◽  
Xiaomin Meng ◽  
Wenxing Li ◽  
Shuai Liang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Modeling ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Simulation Studies ◽  
Binding Mechanism ◽  
Selective Binding

Molecular recognition of bio-active flavonoids quercetin and rutin by bovine hemoglobin: an overview of the binding mechanism, thermodynamics and structural aspects through multi-spectroscopic and molecular dynamics simulation studies

2018 ◽  
Vol 20 (33) ◽  
pp. 21668-21684 ◽  
Author(s):  
Sourav Das ◽  
Nikita Bora ◽  
Mostofa Ataur Rohman ◽  
Raju Sharma ◽  
Anupam Nath Jha ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Molecular Recognition ◽  
Computational Analysis ◽  
Dynamics Simulation ◽  
Bovine Hemoglobin ◽  
Simulation Studies ◽  
Binding Mechanism ◽  
Structural Aspects

A spectroscopic and computational analysis of the interactions of two bio-active flavonoids with bovine hemoglobin (BHb) has been carried out.

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