Chemoinformatics and proteochemometrics
Structural Biology of Membrane Complexes
Group: Dynamics & Drug Design
New TARGETs for osteoporosis: from mesenchymal stem cells to the regulation of osteogenesis and BONE mass.
Protein synthesis machinery of Trypanosomatid as a therapeutic target
Pathogenic protozoans of the trypanosomatid group still remain a major world health problem. Cycling between insect vectors and mammalian hosts, Trypanosoma cruzi is the causative agent of Chagas disease, while over 20 Leishmania species […]
Discovery of allosteric modulators specifically targeting α5-containing nAChRs. (ANR-Nicofive)
ViBrANT (Viral and Bacterial Adhesin Network Training)
The Innovative Training Network ViBrANT (Viral and Bacterial Adhesin Network Training) brings together world-leading European scientists to train 15 graduate students (early stage researchers) in interdisciplinary research into viral and bacterial adhesins. ViBrANT is […]
Protein-Protein Interactions (PPIs) are involved in most biological process and diseases. With a recently estimated number of 370,000 PPIs in humans, they constitute a large ‘reservoir’ for therapeutic development compared to ‘conventional’ drug targets. […]
ARIA for hybrid structure determination on the cloud
Protein structure determination is crucial for understanding protein function, as it paves the way to the discovery of new drugs and of new approaches to control pathological biological processes. The recent advances in structural […]
AEGIS (Accelerated Early staGe drug dIScovery)
AEGIS is a Marie Skłodowska -Curie Innovative Training Network (ITN) for early stage researchers (ESR) funded by the European Commission under the H2020 Programme the EU framework programme for research and innovation. The principal […]
Computational geometry for the determination of biomolecular structures
During the last decades, structural biology allowed to incredibly improve the information on the biological objects, from single biomolecules to molecular assemblies, and to get a better description of the physics underlying the interactions […]
Binding mode of promising antituberculosis clinical compounds to their bacterial target
New therapeutic strategies are needed to combat the pandemics and the spread of multidrug resistant form of tuberculosis. This collaborative project between our group and Institut Pasteur of Korea aims to decipher the molecular […]
Type IV pili and pseudopili: structure, dynamics, assembly and molecular function Type IV pili and pseudopili assembled by type 2 secretion systems (T2SS) are thin dynamic fibers that perform diverse functions, from adherence, motility, […]
A Bayesian Framework for Cellular Structural Biology Objective : “The functioning of a single cell or organism is governed by the laws of chemistry and physics. The bridge from biology to chemistry and physics […]
About Bip:Bip The project Bip:Bip promotes an integrated use of known and modelled three-dimensional structures of proteins as an aid in complete genome annotation. The architectural organization of biological macromolecules is essential for the […]
Centre for the Analysis of Complex Systems in Complex Environments About CACSICE Cells function through transient interactions of macromolecular complexes. Understanding fully the dynamic processes of life at the molecular level requies understanding the […]
Bacterial Transmembrane Signaling
Bacteria display several mechanisms to adapt to their host-environment and successfully colonise it. One important mechanism of adaptation concerns the regulation of gene expression in response to external signals such as the presence of […]
Concerted effort to address rational drug design against Chagas disease Through a multidisciplinary approach that combine medicinal chemistry, structural bioinformatics, molecular docking and immunobiology of the infectious process, we identified two new inhibitors of […]
Fighting Antibiotic Resistance
Antibiotics are highly efficient drugs to kill pathogenic bacteria with low side effects. For more than 70 years, the massive use of these miracle drugs has saved millions of human and animal lives. Unfortunately […]
INCEPTION – Institut Convergence for the study of Emergence of Pathology Through Individuals and Populations
IINCEPTION Goal The Inception’s goal is to develop a core structure to mobilize data resources, numerical sciences, and fundamental experimental biology in a range of health issues. Inception program uses Integrative Biology, Social Science […]
PLUMED is an open-source library for free-energy calculations in molecular systems, which works together with some of the most popular molecular dynamics engines. Free-energy calculations can be performed as a function of many order […]
Integrative Modelling Platform
IMP‘s broad goal is to contribute to a comprehensive structural characterization of biomolecules ranging in size and complexity from small peptides to large macromolecular assemblies, by integrating data from diverse biochemical and biophysical experiments. […]
ARIA (Ambiguous Restraints for Iterative Assignment)
Our computer program ARIA (Ambiguous Restraints for Iterative Assignment) is a software for automated NOE assignment and NMR structure calculation. It speeds up and automatizes the assignment process through the use of an iterative […]
In order to boost the identification of low-molecular-weight drugs on protein-protein interactions (PPI), it is essential to properly collect and annotate experimental data about successful examples. This provides the scientific community with the necessary […]
Docking method based on saturation transfer difference NMR data, and means for its implementation WO 2019/011987
Detailed information on drug-target interaction is a prerequisite in academic and industrial programs of drug dicovery and hit-to-lead optimization. We present a new approach that combines NMR and docking to characterise drug-target interactions at […]
2019Genomic insights into the 2016-2017 cholera epidemic in Yemen, Nature 2019 Jan;.
2019Bayesian Weighing of Electron Cryo-Microscopy Data for Integrative Structural Modeling, Structure 27 (2019) 175-188.
2018Target engagement and binding mode of an anti-tuberculosis drug to its bacterial target deciphered in whole living cells by NMR., Biochemistry. 2018 Dec 6. doi: 10.1021/acs.biochem.8b00975.
2018Determination of Structural Ensembles of Proteins: Restraining vs Reweighting, J. Chem. Theory Comput. 2018, 14, 6632−6641.
2018A Versatile Computational Strategy To Characterize the Free-Energy Landscape of Excited States in Oligofluorenes, J Chem Theory Comput 2018 Nov;14(11):5441-5445.
2018“Infostery” analysis of short molecular dynamics simulations identifies highly sensitive residues and predicts deleterious mutations, Sci Rep 2018 Oct;8(1):16126.
2018Closed-locked and Apo-resting State Structures of the Human α7 Nicotinic Receptor: a Computational Study, J Chem Inf Model 2018 Oct;.
2018Biogenesis and structure of a type VI secretion baseplate, Nat Microbiol 2018 Oct;.
2018Structure and dynamics of Helicobacter pylori nickel-chaperone HypA: an integrated approach using NMR spectroscopy, functional assays and computational tools, J. Biol. Inorg. Chem. 2018 Sep;.
2018DaReUS-Loop: accurate loop modeling using fragments from remote or unrelated proteins, Sci Rep 2018 Sep;8(1):13673.
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