Silvia Chellini
Bilateral Meetings
- Friday (9:00am – 12:00pm)
- Friday (12:00pm – 4:00pm)
The Network is a pioneer in the use of computational methods to research the properties of solid inorganic materials and molecular materials of technological interest, and of surfaces and nanostructures. We design and optimise catalysts and nanocatalysts for the improvement of industrial processes. We use simulation to evaluate and predict the creation of new materials and nanomaterials, polymers and synthetic materials.
We develops bio- and cheminformatics tools for the discovery of new active compounds in drug design using methods of docking, molecular modelling and hybrid methods of quantum and classical mechanics. We simulate processes of enzyme catalysis for the design of new stable enzymes, for applications in biotechnology, biomedicine and industrial processes.
The Network contributes to research in atmospheric pollution using theoretical chemistry and simulation tools, applied to the dynamics of chemical reactions. We study how to optimise processes of selective adsorption of industrial gases on solid and liquid materials with a view to improving their uptake and reducing global emissions. We study the physiological properties and environmental toxicity of chemical, organic and nanomaterial substances.
For more information, please visit: www.xrqtc.com
Crystal Engineering
We have developed an efficient tool able to predict polymorphs for crystals of pharmacological, based on a semi-empirical approach and a low computational cost numerical method.
We offer a consulting service to laboratories and manufacturers interested in performing crystal optimizations and polymorph predictions.
- Technical co-operation
- Outsourcing co-operation
Analysis of biological systems
We carry out interdisciplinary research, combining own biochemistry techniques, cell and molecular biology and bioinformatics for the integrated analysis of biological systems.
We offer the following services:
• Fluxomic and metabolomic analysis of biological samples.
• Assessment of biological activity of new compounds with anti-tumor activity.
• Trials in-vivo animal models.
• Modeling of biochemical systems.
• Evaluation of natural products: characterization of potential derived from natural products and by-products as high value-added products.
- Technical co-operation
- License agreement
- Technical co-operation
Computer aided drug design
We work in different early stage drug discovery processes, using several computational methodologies, which can help your project move forward.
We develop different tasks in the following stages:
Target Identification & Validation
Library Design
Hit Identification
Lead Optimization
Drug Repurposing
- Technical co-operation
- Outsourcing co-operation
Design of enzymes and inhibitors
We apply the biomolecular simulation to the enzyme engineering with the aim of showing how the activity/function of biomolecules can be regulated or modified using inhibitors, allosteric effects, mutations or radiation, or a combination of them.
We also develop a computational protocol to routinely design enzymes useful for any chemical reaction of pharmaceutical interest.
- Technical co-operation
- Outsourcing co-operation
- Technical co-operation
Computational tools for industrial application
The Xrqtc coordinates research groups experts in material science, life and food science, environmental.
We offer solutions for chemical, pharmaceutical, cosmetic and food industry.
We are looking for partners or consortia to participate in H2020 calls, having large experience in participating in different types of projects.
High interesting topics:
SC1-PM-16–2017: In-silico trials for developing and assessing biomedical products
SC1-PM-17–2017: Personalised computer models and in-silico systems for well-being
- Technical co-operation
- Outsourcing co-operation
- Technical co-operation