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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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Category:
Data Processing & Analysis, Data Visualisation & Predictive Toxicity
Type:
Modelling tool
Applicability domain:
Risk characterisation
Topic:
(Quantitative) structure-activity relationship (SAR / QSAR), Information extraction, Predictive modelling, Physicochemical characterisation of nanomaterials
Targeted industry:
Drugs, Nanotechnology, Chemicals
Targeted users:
Researchers, Students, Risk assessors, Data modellers
Access type:
Remote
Provided by:
University College Dublin
Contact:
konstantinos.kotsis@ucd.ie
Licence:
GNU Lesser General Public License 3 (LGPLv3.0)
Login required:
Yes

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