Evaluation of Theoretical Descriptors for nanomaterials
SmartNanoTox modelling tools, http://www.smartnanotox.eu/?page_id=143, were developed by H2020 project SmartNanoTox for the prediction of the biological activity of NMs. The tools include NM and biomolecule coarse-graining using Python scripts, evaluation of parameters of interactions such as potentials of mean force for biomolecular segments at the surface of NMs (using freeware Gromacs package), and prediction of protein 3D structure using free iTasser tool. SNT-MT are open source free software licensed under the GNU Lesser General Public License.
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