Molecular insight on the formation structure and dynamics of melatonin in an aqueous solution and at the Water–Air interface: A molecular dynamics study

2021 ◽  
pp. 107983
Author(s):  
Aksornnarong Ritwiset ◽  
Jessada Khajonrit ◽  
Sriprajak Krongsuk ◽  
Santi Maensiri
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Structure And Dynamics ◽  
Air Interface

scholarly journals Surface Interaction of Ionic Liquids: Stabilization of Polyethylene Terephthalate-Degrading Enzymes in Solution

Molecules ◽  
2021 ◽  
Vol 27 (1) ◽  
pp. 119
Author(s):  
Zeenat Zara ◽  
Deepti Mishra ◽  
Saurabh Kumar Pandey ◽  
Eva Csefalvay ◽  
Fatemeh Fadaei ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Ionic Liquid ◽  
Ionic Liquids ◽  
Aqueous Solutions ◽  
Molecular Dynamics Simulations ◽  
Polyethylene Terephthalate ◽  
Pure Water ◽  
Structure And Dynamics ◽  
Dynamics Simulations

The effect of aqueous solutions of selected ionic liquids solutions on Ideonella sakaiensis PETase with bis(2-hydroxyethyl) terephthalate (BHET) substrate were studied by means of molecular dynamics simulations in order to identify the possible effect of ionic liquids on the structure and dynamics of enzymatic Polyethylene terephthalate (PET) hydrolysis. The use of specific ionic liquids can potentially enhance the enzymatic hydrolyses of PET where these ionic liquids are known to partially dissolve PET. The aqueous solution of cholinium phosphate were found to have the smallest effect of the structure of PETase, and its interaction with (BHET) as substrate was comparable to that with the pure water. Thus, the cholinium phosphate was identified as possible candidate as ionic liquid co-solvent to study the enzymatic hydrolyses of PET.

Structure and Dynamics of the U4+Ion in Aqueous Solution: An ab Initio Quantum Mechanical Charge Field Molecular Dynamics Study

2009 ◽  
Vol 48 (9) ◽  
pp. 3993-4002 ◽  
Author(s):  
Robert J. Frick ◽  
Andreas B. Pribil ◽  
Thomas S. Hofer ◽  
Bernhard R. Randolf ◽  
Anirban Bhattacharjee ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Ab Initio ◽  
Quantum Mechanical ◽  
Structure And Dynamics ◽  
Charge Field ◽  
Mechanical Charge
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