Structural Insights into the Two Sequential Folding Transition States of the PB1 Domain of NBR1 from Φ Value Analysis and Biased Molecular Dynamics Simulations

Biochemistry ◽  
2011 ◽  
Vol 50 (1) ◽  
pp. 125-135 ◽  
Author(s):  
Ping Chen ◽  
Clare-Louise Evans ◽  
Jonathan D. Hirst ◽  
Mark S. Searle
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Transition States ◽  
Value Analysis ◽  
Pb1 Domain ◽  
Dynamics Simulations ◽  
Structural Insights

Structural insights into the binding mode of d-sorbitol with sorbitol dehydrogenase using QM-polarized ligand docking and molecular dynamics simulations

2016 ◽  
Vol 114 ◽  
pp. 244-256 ◽  
Author(s):  
Chandrabose Selvaraj ◽  
Gopinath Krishnasamy ◽  
Sujit Sadashiv Jagtap ◽  
Sanjay K.S. Patel ◽  
Saurabh Sudha Dhiman ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Binding Mode ◽  
Sorbitol Dehydrogenase ◽  
Ligand Docking ◽  
Dynamics Simulations ◽  
Structural Insights

Multipolar/Polarizable Molecular Dynamics Simulations of Liquid-Liquid Extraction of Benzene from Hydrocarbons Using Ionic Liquids

2019 ◽  
Author(s):  
Erik A. Vazquez-Montelongo ◽  
G. Andres Cisneros ◽  
Hugo Flores
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulations ◽  
Liquid Extraction ◽  
Liquid Liquid Extraction ◽  
Dynamics Simulations ◽  
Structural Insights

<div><p>We used AMOEBA to explore the capacity of 1,3 dimethylimidazolium tetrafluorobrorate, [DMIM][BF4], </p> <p>and ethyl-methylimidazolium tetrafluorobrorate, [EMIM][BF4], to extract benzene from a mixture of benzene-dodecane. Our results indicate that [DMIM][BF4] exhibits better selectivity and provide structural insights on possible reasons for the observed preference.</p><br></div>

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