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Bioscience

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Biotecnologia

1. Computational Drug Design

Computational drug discovery has created many opportunities to accelerate and rationalize the multidisciplinary drug discovery process, and provide novel approaches to the design of drugs. Virtual experiments are cheaper, faster, and safer than real experiments, and the data can help scientists to eliminate compounds that would not perform the required function. More information.

3. Database of Synthetic Aminoacids with Applications in Nanobiology and Nanomedicine.

Synthetic amino acids are becoming more important every day within the fields of Nanobiology and Nanotechnology. At the same time, the number of these compunds is growing at a startling rate. We have developed a database that contains the intrinsic conformational properties of the synthetic amino acids that have been characterized via quantum-mechanical calculations. More information.

4. Design and optimization of catalysers for enantioselective processes via quantum-mechanical calculations.

Computational chemistry can predict with reasonable precision the enantiomeric excess of homogeneous catalytic processes and the effect of a modification to the catalyser. More information.

5. Modeling of silica supported catalyst as an additional tool for catalyst characterization and optimization.

Silica is the most common support in heterogeneous catalysis and due to its amorphous nature very few theoretical groups have developed realistic enough model for catalyst characterization. Catalyst characterization is difficult from experiments due to the low catalyst concentration and the amorphous nature of the support. We have developed a modeling strategy which is applicable to any other related system containing silica as support. More information.

7. Molecular modelling of biocatalytic systems: structure and functional design

We study the activity of enzymes and their mechanism.

8. Polymorphism prediction in crystalline systems

We have developed a powerful computational tool to predict and optimize the most likely crystalline structure of a molecule or co-crystal. More information. More information.

Alimentació

1. Chemoinformatics for new scientific approaches for food and nutraceutics.

Using state-of-the-art computational methods (both our own and commercial), we identify molecules in molecular databases that demonstrate the required bioactivity on a pharmacological target.

2. Metabolomics.

We have developed methods for tracer-based metabolomics and quantification of intracellular metabolite concentrations. Characterization of the effect of natural products.

Salut

1. Computer assisted drug metabolism prediction.

We use computational chemistry to provide for possible optimizations of drugs, facilitation for understanding the interactions of key events and protein-ligand recognition to give a basis molecular pharmacogenomic profile of the drug.

2. Computational Drug Design.

Computational drug discovery has created many opportunities to accelerate and rationalize the multidisciplinary drug discovery process, and provide novel approaches to the design of drugs. Virtual experiments are cheaper, faster, and safer than real experiments, and the data can help scientists to eliminate compounds that would not perform the required function. More information.

3. Characterization of tumoral metabolic adaptations.

We have developed methods for tracer-based metabolomics and quantification of intracellular metabolite concentrations. Systems Biology approach to the study of multifactorial diseases and design of new therapies: Cancer, Diabetes, COPD. Our principal studies include the identification of potential pharmacologic or genetic targets and the exploration new potential anti-tumour compounds. In the last few years we have focused on new “multiple-hit” strategies for cancer therapy that target tumour metabolism.

4. Computational simulations of bioinorganic systems relevant to the Alzheimer disease.

By means of in-silico tools (including both data base virtual screening and quantum mechanical calculations) we can contribute to design and select multifunctional compounds with chelating properties.

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Xarxa de Referència en Química Teòrica i Computacional
Fundació Bosch i Gimpera
Baldiri Reixac 4-8, Torre D, 08028 Barcelona
Telephone: +34 93 402 0242
email: info@xrqtc.com

©2008 - 2015 Xarxa de Referència en Química Teòrica i Computacional de Catalunya.