Effects of Solute Structure on Local Solvation and Solvent Interactions: Results from UV/Vis Spectroscopy and Molecular Dynamics Simulations

2008 ◽  
Vol 112 (47) ◽  
pp. 14993-14998 ◽  
Author(s):  
John L. Gohres ◽  
Charu L. Shukla ◽  
Alexander V. Popov ◽  
Rigoberto Hernandez ◽  
Charles L. Liotta ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Solvent Interactions ◽  
Vis Spectroscopy ◽  
Dynamics Simulations

Solvation of diclofenac in water from atomistic molecular dynamics simulations – interplay between solute–solute and solute–solvent interactions

2018 ◽  
Vol 20 (13) ◽  
pp. 8629-8639 ◽  
Author(s):  
Mariana Kozlowska ◽  
Pawel Rodziewicz ◽  
Tillmann Utesch ◽  
Maria Andrea Mroginski ◽  
Anna Kaczmarek-Kedziera
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonds ◽  
Molecular Dynamics Simulations ◽  
Aqueous Solubility ◽  
Solvent Interactions ◽  
Π Interactions ◽  
Self Association ◽  
Dynamics Simulations

Self-association of diclofenac in water via π–π interactions and C–H⋯π hydrogen bonds as a reason for its low aqueous solubility.

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