ChemInform Abstract: Ab initio Conformational Analysis of Protein Subunits: A Case Study of the Serine Diamide Model

ChemInform ◽  
2010 ◽  
Vol 31 (46) ◽  
pp. no-no
Author(s):  
Andras Perczel ◽  
Imre G. Csizmadia
Keyword(s):  
Conformational Analysis ◽  
Ab Initio ◽  
Protein Subunits

Could the increased structural versatility imposed by non-halogen ligands bring something new for polynuclear superhalogens? A case study on binuclear [Mg2L5]− (L = –OH, –OOH and –OF) anions

2017 ◽  
Vol 19 (39) ◽  
pp. 26986-26995 ◽  
Author(s):  
Ru-Fang Zhao ◽  
Le Yu ◽  
Fu-Qiang Zhou ◽  
Jin-Feng Li ◽  
Bing Yin
Keyword(s):  
Ab Initio ◽  
Dft Study ◽  
Structural Versatility

A combined ab initio and DFT study is performed in this work to explore the superhalogen properties of polynuclear structures based on the ligands of –OH, –OOH and –OF.

scholarly journals Ab Initio Calculation of Molecular Aggregation Effects: A Coumarin-343 Case Study

2013 ◽  
Vol 117 (43) ◽  
pp. 11072-11085 ◽  
Author(s):  
Donghyun Lee ◽  
Loren Greenman ◽  
Mohan Sarovar ◽  
K. Birgitta Whaley
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation ◽  
Molecular Aggregation ◽  
Coumarin 343
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