Molecular Structure, Conformational Analysis, and Structure−Activity Studies of Dendrotoxin and Its Homologues Using Molecular Mechanics and Molecular Dynamics Techniques

1996 ◽  
Vol 39 (11) ◽  
pp. 2141-2155 ◽  
Author(s):  
Panchanadam Swaminathan ◽  
Meena Hariharan ◽  
Ramachandran Murali ◽  
Chandra U. Singh
Keyword(s):  
Molecular Structure ◽  
Molecular Dynamics ◽  
Conformational Analysis ◽  
Molecular Mechanics ◽  
Structure Activity

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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