Exploring Inhibitor Release Pathways in Histone Deacetylases Using Random Acceleration Molecular Dynamics Simulations

2012 ◽  
Vol 52 (2) ◽  
pp. 589-603 ◽  
Author(s):  
Subha Kalyaanamoorthy ◽  
Yi-Ping Phoebe Chen
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Histone Deacetylases ◽  
Random Acceleration ◽  
Dynamics Simulations ◽  
Random Acceleration Molecular Dynamics

scholarly journals Random acceleration and steered molecular dynamics simulations reveal the (un)binding tunnels in adenosine deaminase and critical residues in tunnels

RSC Advances ◽  
2020 ◽  
Vol 10 (72) ◽  
pp. 43994-44002
Author(s):  
Yue Pan ◽  
Renrui Qi ◽  
Minghao Li ◽  
Bingda Wang ◽  
Honglan Huang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Adenosine Deaminase ◽  
Closed Conformation ◽  
Open Conformation ◽  
Nucleoside Metabolism ◽  
Critical Residues ◽  
Random Acceleration ◽  
Dynamics Simulations ◽  
Important Enzyme

Adenosine deaminase (ADA), an important enzyme related to purine nucleoside metabolism, can be divided into open conformation and closed conformation according to the inhibitors of binding.

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