Functional Roles of a Structural Element Involving Na+-π Interactions in the Catalytic Site of T1 Lipase Revealed by Molecular Dynamics Simulations

2009 ◽  
Vol 131 (46) ◽  
pp. 16697-16705 ◽  
Author(s):  
Yohsuke Hagiwara ◽  
Hiroyoshi Matsumura ◽  
Masaru Tateno
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Catalytic Site ◽  
Structural Element ◽  
Functional Roles ◽  
Π Interactions ◽  
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.

Molecular Dynamics Simulations of Pentapeptides at Interfaces:  Salt Bridge and Cation−π Interactions†

Biochemistry ◽  
2003 ◽  
Vol 42 (30) ◽  
pp. 8976-8987 ◽  
Author(s):  
Marcela P. Aliste ◽  
Justin L. MacCallum ◽  
D. Peter Tieleman
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Salt Bridge ◽  
Π Interactions ◽  
Dynamics Simulations
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