1H and13C Solution NMR of Polyimides Based on 4,4-Diaminotriphenylmethane: Conformational Analysis Using NOE and Molecular Modeling

2002 ◽  
pp. 242-257 ◽  
Author(s):  
Antonio Martinez-Richa ◽  
Ricardo Vera-Graziano ◽  
Dmitri Likhatchev
Keyword(s):  
Molecular Modeling ◽  
Conformational Analysis ◽  
Solution Nmr

Conformational analysis and molecular modeling of 1-phenyl-, 4-phenyl-, and 1-benzyl-1,2,3,4-tetrahydroisoquinolines as D1 dopamine receptor ligands

1989 ◽  
Vol 32 (9) ◽  
pp. 2050-2058 ◽  
Author(s):  
Paul S. Charifson ◽  
J. Phillip Bowen ◽  
Steven D. Wyrick ◽  
Andrew J. Hoffman ◽  
Michael Cory ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Conformational Analysis ◽  
Dopamine Receptor ◽  
Receptor Ligands ◽  
D1 Dopamine Receptor

scholarly journals Conformational analysis of phloroglucinols from hypericum Brasiliense by using x-ray diffraction and molecular modeling

2010 ◽  
Vol 21 (5) ◽  
pp. 837-841 ◽  
Author(s):  
Kátia Z. Leal ◽  
Julliane D. Yoneda ◽  
Eric B. Lindgren ◽  
Carlos B. Pinheiro ◽  
Arthur L. Corrêa ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Conformational Analysis ◽  
X Ray Diffraction ◽  
X Ray

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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