scholarly journals Binding Selectivity of Inhibitors toward Bromodomains BAZ2A and BAZ2B Uncovered by Multiple Short Molecular Dynamics Simulations and MM-GBSA Calculations

ACS Omega ◽  
2021 ◽  
Author(s):  
Lifei Wang ◽  
Yan Wang ◽  
Zhiyong Yang ◽  
Shuobo Xu ◽  
Hongyun Li
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Binding Selectivity ◽  
Dynamics Simulations

Molecular mechanism with regard to the binding selectivity of inhibitors toward FABP5 and FABP7 explored by multiple short molecular dynamics simulations and free energy analyses

2020 ◽  
Vol 22 (4) ◽  
pp. 2262-2275 ◽  
Author(s):  
Jianzhong Chen ◽  
Xinguo Liu ◽  
Shaolong Zhang ◽  
Junxiao Chen ◽  
Haibo Sun ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Fatty Acid ◽  
Molecular Dynamics Simulations ◽  
Molecular Mechanism ◽  
Binding Proteins ◽  
Fatty Acid Binding Proteins ◽  
Binding Selectivity ◽  
Fatty Acid Binding ◽  
Dynamics Simulations

Recently, fatty acid binding proteins 5 and 7 (FABP5 and FABP7) have been regarded as the prospective targets for clinically treating multiple diseases related to FABPs.

scholarly journals Binding selectivity of inhibitors toward the first over the second bromodomain of BRD4: theoretical insights from free energy calculations and multiple short molecular dynamics simulations

RSC Advances ◽  
2021 ◽  
Vol 11 (2) ◽  
pp. 745-759
Author(s):  
Yan Wang ◽  
Shiliang Wu ◽  
Lifei Wang ◽  
Zhiyong Yang ◽  
Juan Zhao ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Hydrogen Bonding ◽  
Molecular Dynamics Simulations ◽  
Free Energy Calculations ◽  
Binding Selectivity ◽  
Energy Calculations ◽  
Hydrogen Bonding Interactions ◽  
Dynamics Simulations

Hydrogen bonding interactions of waters with BD1/BD2 and inhibitors play significant roles in inhibitor bindings.

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