A5041869353- Enzyme Structure and Function
- Protein Structure and Dynamics
- RNA and protein synthesis mechanisms
- Computational Drug Discovery Methods
- Scientific Computing and Data Management
- Innovative Microfluidic and Catalytic Techniques Innovation
- Chemical Synthesis and Analysis
- Microbial Natural Products and Biosynthesis
- Mass Spectrometry Techniques and Applications
- Protein purification and stability
- Click Chemistry and Applications
- Machine Learning in Materials Science
- Crystallization and Solubility Studies
- Biomedical Text Mining and Ontologies
- Bioinformatics and Genomic Networks
- Electron Spin Resonance Studies
- Lanthanide and Transition Metal Complexes
Université Libre de Bruxelles
2016-2021
Centre National de la Recherche Scientifique
2010-2013
Centre de Recherche en Cancérologie de Marseille
2012-2013
Inserm
2012-2013
Aix-Marseille Université
2010-2013
Centre National pour la Recherche Scientifique et Technique (CNRST)
2011
Délégation Provence et Corse
2011
Institut de Microbiologie de la Méditerranée
2010
Protein–protein interactions are considered as one of the next generation therapeutic targets. Specific tools thus need to be developed tackle this challenging chemical space. In an effort derive some common principles from recent successes, we have built 2P2Idb (freely accessible at http://2p2idb.cnrs-mrs.fr), a hand-curated structural database dedicated protein–protein with known orthosteric modulators. It includes all for which both and protein–ligand complexes been structurally...
Abstract The accurate prediction of the impact an amino acid substitution on thermal stability a protein is central issue in science, and key relevance for rational optimization various bioprocesses that use enzymes unusual conditions. Here we present one first computational tools to predict change melting temperature Δ T m upon point mutations, given structure and, when available, wild-type protein. ingredients our model are standard temperature-dependent statistical potentials, which...
In the last decade, inhibition of protein-protein interactions (PPIs) has emerged from both academic and private research as a new way to modulate activity proteins. Inhibitors these original are certainly next generation highly innovative drugs that will reach market in decade. However, silico design such compounds still remains challenging.Here we describe this particular PPI chemical space through presentation 2P2I(DB), hand-curated database dedicated structure PPIs with known inhibitors....
The solubility of globular proteins is a basic biophysical property that usually prerequisite for their functioning. In this study, we probed the with help statistical potential formalism, in view objectifying connection structural and energetic properties solubility-dependence specific amino acid interactions. We started by setting up two independent datasets containing either soluble or aggregation-prone known structures. From these datasets, computed solubility-dependent distance...
We have set up and manually curated a dataset containing experimental information on the impact of amino acid substitutions in protein its thermal stability. It consists repository experimentally measured melting temperatures (Tm) their changes upon point mutations (ΔTm) for proteins having well-resolved x-ray structure. This high-quality is designed being used training or benchmarking silico stability prediction methods. also reports other thermodynamic quantities when available, i.e.,...
Over the last 10 years, protein-protein interactions (PPIs) have shown increasing potential as new therapeutic targets. As a consequence, PPIs are today most screened target class in high-throughput screening (HTS). The development of broad chemical libraries dedicated to these particular targets is essential; however, space associated with this 'high-hanging fruit' still under debate. Here, we analyse properties 40 non-redundant small molecules present 2P2I database...
EMBL Grenoble operates the High Throughput Crystallization Laboratory (HTX Lab), a large-scale user facility offering high throughput crystallography services to users worldwide. The HTX lab has strong focus in development of new methods macromolecular crystallography. Through combination crystallization platform, CrystalDirect technology for fully automated crystal mounting and cryocooling CRIMS software we have developed pipelines that can be remotely operated over internet. These include...
Although structured proteins adopt their lowest free energy conformation in physiological conditions, the individual residues are generally not conformation. Residues that stability weaknesses often involved functional regions, whereas strengths ensure local structural stability. The detection of and provides key information to guide protein engineering experiments aiming modulate folding various processes.We developed SWOTein predictor which identifies strong weak on basis three types...
The opening of the lid that controls access to active site human pancreatic lipase (HPL) was measured from magnetic interaction between two spin labels grafted on this enzyme. One label introduced at a rigid position in HPL where an accessible cysteine residue (C181) naturally occurs. A second covalently bound mobile after introducing 249 by site-directed mutagenesis. Double electron-electron resonance (DEER) experiments allowed estimation distance 19 +/- 2 when bilabeled alone frozen...
EMBL Grenoble operates the High Throughput Crystallization Laboratory (HTX Lab), a large-scale user facility offering high throughput crystallography services to users worldwide. The HTX lab has strong focus in development of new methods macromolecular crystallography. Through combination crystallization platform, CrystalDirect technology for fully automated crystal mounting and cryocooling CRIMS software we have developed pipelines that can be remotely operated over internet. These include...
Abstract We have set up and manually curated a dataset containing experimental information on the impact of amino acid substitutions in protein its thermal stability. It consists repository experimentally measured melting temperatures ( T m ) their changes upon point mutations (Δ for proteins having well-resolved X-ray structure. This high-quality is designed being used training or benchmarking silico stability prediction methods. also reports other thermodynamic quantities when available,...
Abstract The accurate prediction of the impact an amino acid substitution on thermal stability a protein is central issue in science, and key relevance for rational optimization various bioprocesses that use enzymes unusual conditions. Here we present one first computational tools to predict change melting temperature Δ T m upon point mutations, given structure and, when available, wild-type protein. ingredients our model are standard temperature-dependent statistical potentials, which...
Abstract Motivation Although structured proteins adopt their lowest free energy conformation in physiological conditions, the individual residues are generally not conformation. Residues that stability weaknesses often involved functional regions, whereas strengths ensure local structural stability. The detection of and provides key information to guide protein engineering experiments aiming modulate folding various processes. Results We developed SWOTein predictor which identifies strong...