Structural insight into the role of Gln293Met mutation on the Peloruside A/Laulimalide association with αβ-tubulin from molecular dynamics simulations, binding free energy calculations and weak interactions analysis

2017 ◽  
Vol 31 (7) ◽  
pp. 643-652 ◽  
Author(s):  
Matías A. Zúñiga ◽  
Joel B. Alderete ◽  
Gonzalo A. Jaña ◽  
Verónica A. Jiménez
Keyword(s):  
Molecular Dynamics ◽  
Weak Interactions ◽  
Binding Free Energy ◽  
Free Energy Calculations ◽  
Peloruside A ◽  
Structural Insight ◽  
Binding Free Energy Calculations ◽  
Dynamics Simulations ◽  
Insight Into

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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