Computational biology & molecular dynamics modeling

This theme at the interface of mathematics, computer science, physics and biology focuses on modeling and simulation for problems arising from biology.

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©CB / V. Devillard

Scientific referents

Coordinator: Luba Tchertanov

Scientific leaders:

  • Luba Tchertanov
  • Alain Trouvé

Key figures

0 post-doc -- 2 phd students -- 3 internship students

8  recently defended thesis

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Image tirée du film CNRS « À la conquête des écrans géants : Digiscope, le virtuel de demain » réalisé avec la participation de l'équipe et en partenariat avec LeMonde.fr ©CNRS

Presentation of the thematic area

This research in cell biology or oncology is interdisciplinary at the interface of mathematics, computer science, physics and biology. They focus on the characterization of bio-molecules that are valid and novel therapeutic targets. Researchers study, at the atomistic level, the structural and dynamic properties of biomolecules, represented in the form of 3D numerical models, and search for relationships between their properties and biological function and/or dysfunction leading to serious pathologies.

Research areas developed

  • Modeling/Simulation and Biology/Clinical
  • Modeling/Simulation and Mathematics
  • Receptor Tyrosine Kinases and Cancer

Key words

3D Modeling; Simulation of the molecular dynamics; Recognition and affinity; Proteins and complex molecular; Intrinsic disorder and transition; Allosteric regulation; Mutation and cancer; Mutation and neurodegenerative diseases; Drug resistance; Stochastic models; Machine learning 

Applications

This research has numerous applications mainly in the health field. Such a level of characterization allows us to understand the effects of abnormal molecular processes associated with serious diseases (cancers, blood diseases, inflammatory and neurodegenerative diseases...) and to provide new targets for the development of new molecules (inhibitors/modulators) in order to control these processes.

Key facts

Receptor Tyrosine Kinase KIT Insert Domain

Guest article by The Int. J. Mol. Sci. which reports a first study model of the INTERACTOME de RTK KIT (2021)

Identification of the Primary Factors in Human VKORC1

Guest article by The Int. J. Mol. Sci. which reports a first precursor for a study on the proton transfer reaction between VKOR and PDI (2021)

The First 3D Model of the KIT Cytoplasmic

Publication of the first 3D structure of the cytoplasmic domain of KIT (2020)

Molecular dynamics in human NMDA receptor

Publication on NMDA receptor channel opening mechanisms (2018)

Conformational dynamics descriptors in remodelling of allosteric regulation in proteins

Plenary conference (L. Tchertanov) at the 3rd International Conference and Expo on Drug Discovery (Vienna, 2017)

Méthode MONETA et son application

First prize from the Royal Chemical Society at the Molecular Simulation and Visualisations, Faraday Discussion, 2014, Nottingham (UK)

Interactions with other themes of the Centre Borelli

Image processing

In this theme, the researchers at the Centre Borelli develop, among other things, mathematical theories, algorithms for image and video processing, stochastic models for images, and applications of…

Simulation and modeling of complex physical systems

The work of this pole concerns the modeling, the mathematical analysis and the simulation of complex physical phenomena.

Digiscope, the virtual reality of tomorrow (report CNRS)

Digiscope, le virtuel de demain | Reportage CNRS