Conformational analysis of a polyconjugated protein-binding ligand by joint quantum chemistry and polarizable molecular mechanics. Addressing the issues of anisotropy, conjugation, polarization, and multipole transferability

2014 ◽  
Vol 20 (11) ◽  
Author(s):  
Elodie Goldwaser ◽  
Benoit de Courcy ◽  
Luc Demange ◽  
Christiane Garbay ◽  
Françoise Raynaud ◽  
...  
Keyword(s):  
Quantum Chemistry ◽  
Protein Binding ◽  
Conformational Analysis ◽  
Molecular Mechanics

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.

Conformational Analysis of the 3′-5′-Cyclic Dinucleotide d by Means of Molecular Mechanics

1990 ◽  
Vol 8 (2) ◽  
pp. 233-251 ◽  
Author(s):  
M. J.J. Blommers ◽  
H. J. Bruins Slot ◽  
G. A. van der Marel ◽  
J. H. van Boom ◽  
C. W. Hilbers
Keyword(s):  
Conformational Analysis ◽  
Molecular Mechanics ◽  
Cyclic Dinucleotide
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