scholarly journals The molecular orbital study on the role of hydrogen bonding system in the active site of serine proteases.

1980 ◽  
Vol 28 (4) ◽  
pp. 1342-1344 ◽  
Author(s):  
SETSUKO NAKAGAWA ◽  
HIDEAKI UMEYAMA ◽  
TAKAKO KUDO
Keyword(s):  
Hydrogen Bonding ◽  
Molecular Orbital ◽  
Active Site ◽  
Serine Proteases ◽  
Bonding System ◽  
Molecular Orbital Study ◽  
Orbital Study ◽  
Hydrogen Bonding System

On the role of the active site helix in papain, an AB initio molecular orbital study

1979 ◽  
Vol 9 (3) ◽  
pp. 273-280 ◽  
Author(s):  
P.Th. van Duijnen ◽  
B.Th. Thole ◽  
W.G.J. Hol
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Active Site ◽  
Molecular Orbital Study ◽  
Orbital Study

Molecular orbital study of polarity and hydrogen bonding effects on thegand hyperfine tensors of site directed NO spin labelled bacteriorhodopsin

2002 ◽  
Vol 100 (23) ◽  
pp. 3711-3721 ◽  
Author(s):  
MARTIN PLATO ◽  
HEINZ-JÜRGEN STEINHOFF ◽  
CHRISTOPH WEGENER ◽  
JENS T. TÖRRING ◽  
ANTON SAVITSKY ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Molecular Orbital ◽  
Molecular Orbital Study ◽  
Orbital Study

The Role of Ylides in the Chlorination of Unsymmetrical Sulfides: An Ab Initio Molecular Orbital Study

2005 ◽  
Vol 58 (2) ◽  
pp. 143
Author(s):  
Michael Potvin ◽  
Belquis Mothana ◽  
Laura Albrecht ◽  
Katherine Valenta Darvesh ◽  
Richard F. Langler
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Organic Sulfides ◽  
Molecular Orbital Study ◽  
Orbital Study

Ab initio molecular orbital theory has been used to investigate a series of possible chlorosulfonium ylides to assess the potential for ylide intermediacy in the chlorination of organic sulfides. The majority of optimized structures are best viewed as thionium salts. Only ylide structures in which the putative carbanionic centre bears a powerful anion stabilizer (e.g. cyano or carbomethoxy) survive optimization.

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