Remarkable conformational flexibility of aqueous 18-crown-6 and its strontium(ii) complex – ab initio molecular dynamics simulations

2015 ◽  
Vol 17 (25) ◽  
pp. 16359-16366 ◽  
Author(s):  
Lorenz R. Canaval ◽  
Saprizal Hadisaputra ◽  
Thomas S. Hofer
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Aqueous Medium ◽  
Conformational Flexibility ◽  
Ab Initio Molecular Dynamics ◽  
Backbone Flexibility ◽  
Dynamics Simulations

QM/MM simulations of 18-crown-6 and its strontium(ii) complex indicate vivid backbone flexibility in aqueous medium.

Ab Initio Molecular Dynamics Simulations of an Excited State of X-(H2O)3(X = Cl, I) Complex

2005 ◽  
Vol 109 (42) ◽  
pp. 9419-9423 ◽  
Author(s):  
M. Kołaski ◽  
Han Myoung Lee ◽  
Chaeho Pak ◽  
M. Dupuis ◽  
Kwang S. Kim
Keyword(s):  
Molecular Dynamics ◽  
Excited State ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations
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