our
Laboratory
This laboratory is the main center for the employment of computational methods specifically developed to complete/integrate experimental research in the following areas:
- medical biotechnology,
- pharmaceutical chemistry,
- molecular and customized medical science/medicine,
- research projects that involve academic figures and entrepreneurial activities in pharmaceutical and cosmetic industries.
Area manager: Luca De Gioia
main
Activities ___________
The identification and design of new bioactive molecules in cosmetology and pharmacology (Computer-aided drug design)
The prediction of the biological effectiveness for molecules and nanoformulation by virtual high throughput screening methods: Docking, QSAR and Machine Learning based techniques
The study of structure-properties relation through classic methods (mechanics and molecular dynamics)
The study of structure-properties relation through quantum methods
Tools
Infrastructure with 5 compute nodes:
- 4 compute nodes with 4 Intel Xeon-G processors each (64 cpu per node)
- 1 node with 4 Nvidia Tesla V100 gpu and 2 Intel Xeon-G processors.
The cluster is connected via high performance infiniband network.
