Investigations of Rotation of Axial Ligands in Six-Coordinate Low-Spin Iron(III) Tetraphenylporphyrinates:  Measurement of Rate Constants from Saturation Transfer Experiments and Comparison to Molecular Mechanics Calculations

1997 ◽  
Vol 101 (15) ◽  
pp. 2787-2795 ◽  
Author(s):  
Konstantin I. Momot ◽  
F. Ann Walker
Keyword(s):  
Molecular Mechanics ◽  
Rate Constants ◽  
Saturation Transfer ◽  
Molecular Mechanics Calculations ◽  
Axial Ligands

The conformational properties of calix[4]arenes 1h NMR and molecular mechanics calculations

1989 ◽  
Vol 86 ◽  
pp. 945-954 ◽  
Author(s):  
F. Bayard ◽  
D. Decoret ◽  
D. Pattou ◽  
J. Royer ◽  
A. Satrallah ◽  
...  
Keyword(s):  
Molecular Mechanics ◽  
1H Nmr ◽  
Molecular Mechanics Calculations ◽  
Conformational Properties

Molecular Mechanics Calculations and the Metal Ion Selective Extraction of Lanthanoids

1998 ◽  
Vol 37 (13) ◽  
pp. 3310-3315 ◽  
Author(s):  
Peter Comba ◽  
Karsten Gloe ◽  
Katsutoshi Inoue ◽  
Torsten Krüger ◽  
Holger Stephan ◽  
...  
Keyword(s):  
Molecular Mechanics ◽  
Metal Ion ◽  
Selective Extraction ◽  
Molecular Mechanics Calculations

Molecular Mechanics Calculations of Giant- and Hyperfullerenes with Eicosahedral Symmetry

1993 ◽  
Vol 1 (1) ◽  
pp. 55-74 ◽  
Author(s):  
Mitsuho Yoshida ◽  
Eiji Ōsawa
Keyword(s):  
Molecular Mechanics ◽  
Molecular Mechanics Calculations

Conformational Analysis of C‐Trehaloses Using Molecular Mechanics Calculations

2003 ◽  
Vol 22 (6) ◽  
pp. 407-421 ◽  
Author(s):  
Emmanuel Mikros ◽  
George Labrinidis ◽  
Serge Pérez
Keyword(s):  
Conformational Analysis ◽  
Molecular Mechanics ◽  
Molecular Mechanics Calculations

scholarly journals Conformational Analysis in 18-Membered Macrolactones Based on Molecular Modeling

2011 ◽  
Vol 2011 ◽  
pp. 1-5 ◽  
Author(s):  
Salah Belaidi ◽  
Dalal Harkati
Keyword(s):  
Molecular Dynamics ◽  
Molecular Modeling ◽  
Conformational Analysis ◽  
Molecular Mechanics ◽  
Conformational Flexibility ◽  
Molecular Mechanics Calculations

Conformational analysis of 18-ring membered macrolactones has been carried out using molecular mechanics calculations and molecular dynamics. A high conformational flexibility of macrolactones was obtained, and an important stereoselectivity was observed for the complexed macrolides. For 18d macrolactone, which was presented by a most favored conformer with 20.1% without complex, it was populated with 50.1% in presence of Fe(CO)3.

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