The publication shows how the use of MD can reduce the number of possible
solutions. The elimination is done by verifying if the MD system can generate parameters for the molecule
or not. Additionally the total energies as generated by the MD are used for the ranking of the results.
This results were published in the Journal of Cheminformatics 2011, 3:31,
DOI
All pulished results are here.
The publication shows how the use of theoretical NMR data can be applied in the
determination the NMR uniqueness of a constitution.
This results were published in the Journal of Cheminformatics 2011, 3:27,
DOI
All pulished results are here.