Conformer
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Overview
The calculation generates the stable 3D structures, conformers, of a given molecule. The stability of the conformers is estimated through comparing their energy content, calculated in the framework of a molecular mechanics force-field. The 3D structure (conformation) strongly affects the properties and the reactions of molecules.
Related Library items
Automatic generation of 3D structures and conformers of molecules in Marvin … Presentation
Key topics:
The method in a nutshell
Using Clean/3D menu from the MSketch/MView GUI
Batch processing via MolConvert
Runtime parameters, special tricks
Examples
…
May 2005
Conformer Generation Presentation
Numerous theoretical methods in the field of computational chemistry falls back on the availability of 3D structural information about compounds. Determining molecular structure without h…
June 2006