Conformer Generation

I am using Markush enumeration and Conformer generation for my research paper.

In order to write the paper, please let me know how to mention the functionality and whether MM2 or MMFF methods are used in conformer generation.

Which methodology is used for energy calculation, (I need a technical writing for the paper);

Since there is no research paper for the conformer generation in Marvin, please let me know the details.

 This is because we are going to have a comparitive study between AM1, MM+ and DFT methods on the conformers.

 

Thanks,

Giri

http://www.giribio.weebly.com

Any responses?

Apologies... 

Very soon...

Hi Giri,

3D structure building uses a special prorietary version of the Dreiding force field. After the 3D structure is generated and if the MMFF94 optimization is selected on the Conformer Options window in Marvin Sketch our MMFF94 implementation is used. This implementation is based on the original MMFF94 papers of Thomas A. Halgren.

For publication references and other details please consult the preliminary version of the whitepaper:

https://docs.google.com/document/pub?id=1dgaNFWpBNqexlTRMmWF48II9qkL9e8ALdyFpoIlJfUY

Regards,

Adrian

 

Hi Adrian and ChemAxon Team,

Thanks for the response, this helps a lot for my paper.

Giri