scholarly journals The mechanism of high affinity pentasaccharide binding to antithrombin, insights from Gaussian accelerated molecular dynamics simulations

2019 ◽  
Vol 38 (16) ◽  
pp. 4718-4732 ◽  
Author(s):  
Gábor Balogh ◽  
István Komáromi ◽  
Zsuzsanna Bereczky
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Accelerated Molecular Dynamics ◽  
High Affinity ◽  
Dynamics Simulations

scholarly journals Improved Reweighting of Accelerated Molecular Dynamics Simulations for Free Energy Calculation

2014 ◽  
Vol 10 (7) ◽  
pp. 2677-2689 ◽  
Author(s):  
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William Sinko ◽  
Levi Pierce ◽  
Denis Bucher ◽  
Ross C. Walker ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Molecular Dynamics Simulations ◽  
Free Energy Calculation ◽  
Energy Calculation ◽  
Accelerated Molecular Dynamics ◽  
Dynamics Simulations
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