Molecular mechanism of ATP and RNA binding to Zika virus NS3 helicase and identification of repurposed drugs using molecular dynamics simulations

2021 ◽  
pp. 1-18
Author(s):  
Laxman Durgam ◽  
Lalitha Guruprasad
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Molecular Mechanism ◽  
Zika Virus ◽  
Rna Binding ◽  
Repurposed Drugs ◽  
Dynamics Simulations

Molecular dynamics simulations of Zika virus NS3 helicase: Insights into RNA binding site activity

2017 ◽  
Vol 492 (4) ◽  
pp. 643-651 ◽  
Author(s):  
Melina Mottin ◽  
Rodolpho C. Braga ◽  
Roosevelt A. da Silva ◽  
Joao H. Martins da Silva ◽  
Alexander L. Perryman ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Binding Site ◽  
Zika Virus ◽  
Rna Binding ◽  
Dynamics Simulations

scholarly journals Molecular Mechanism of Allosteric Communication in Hsp70 Revealed by Molecular Dynamics Simulations

2012 ◽  
Vol 8 (12) ◽  
pp. e1002844 ◽  
Author(s):  
Federica Chiappori ◽  
Ivan Merelli ◽  
Giorgio Colombo ◽  
Luciano Milanesi ◽  
Giulia Morra
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Molecular Mechanism ◽  
Allosteric Communication ◽  
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.

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