Computational
Molecular Design

Computational
Molecular Design



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

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Activities ___________

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The identification and design of new bioactive molecules in cosmetology and pharmacology (Computer-aided drug design)
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The prediction of the biological effectiveness for molecules and nanoformulation by virtual high throughput screening methods: Docking, QSAR and Machine Learning based techniques
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The study of structure-properties relation through classic methods (mechanics and molecular dynamics)
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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.

    Scientific research that makes business grow

    other ______________
    Laboratories

    Bioprospecting, development and optimization of green mining process (PEG) Laboratory
    Bioprospecting and PEG unit is designed to create innovative processes for natural extracts production to use in the cosmetic, pharmaceutical and food industry.
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    Nano Biotechnology Laboratory (PNBT)
    PNBT deals with development, scale up and new nanoparticles and diagnostics systems technology transfer.
    Read more
    Nano-formulation and nano-cosmetology Laboratory
    This laboratory is dedicated to compounds and products formulation and validation through quality control.
    Read more
    GLP ready, imaging and advanced diagnostics Laboratory
    A single group of research at the highest level in preclinical area and committed to neurological, neuro-immunological and oncological area as well.
    Read more