Dna with binary codes. Computational sciences.
Computational Sciences is an important transverse theme at ISA that comprises 6 research groups and more than 50 researcher with expertise in Biological Analysis by Mass Spectroscopy, Biomolecular Interactions, Chemometrics and Theoretical Chemistry, Computational Methods for Biomolecular Studies, NMR Methods for Metabolism, and Solid-State NMR for Materials. Computational Sciences aims at developing mathematical, physical and chemical algorithms and quantitative statistical analysis models in order to understand and solve challeging scientific problems.

In silica analysis and modeling of experimental data along with theory-derived predictions represent a major and indispensable driving force for new discoveries in Structural Biology, Theoretical Chemistry, Material Sciences and Health studies at our institute.

Key challenges addressed are:

  • Development of a new software concept for highly robust multiplexed assays of proteins for ecotoxicology.
  • Development of a new computational strategy based on visible laser photodissociation coupled to high resolution mass spectrometry.
  • The processing and analysis of chemical data measured by different kinds of analytical tools (coupled or not) gathering single or multiple data tables.
  • The development/validation of new analytical techniques, formulations or processes by proposing suitable experimental strategies via DOE.
  • The development of fundamental aspects of Density Functional Theory (DFT), such as the implementation of new exchange correlation Functional.
  • The design of new quantum based indexes to better characterize chemical reactivity and selectivity.
  • The development of a novel general-purpose integrated approach based on graphics processing unit (GPU) technology.
  • Novel statistical approaches for analysing NMR metabolomics datasets.
  • Development of computational protocols for efficient NMR structure determination of small to medium-sized soluble proteins.
  • Design of computational protocols for proton-detected NMR structure determination of solid proteins.

    Theme Animator

    2014-2015: Dr. Torsten HERRMANN, Research Director CNRS, torsten.herrmann@isa-lyon.fr

    Related Teams

    Biological Analysis by Mass Spectrometry

    Biomarkers can be used to detect a change in the physiological state of a patient that correlates with the risk or progression of a disease (eg. Alzheimer’s disease) and/or to assess chemical exposure and the cumulative, adverse effects of toxicants in ecotoxicology. The discovery and the validation of new biomarkers raise many both analytical and […]


    Biomolecular Interactions

    The molecular interaction group investigates all kind of molecules in solution and more particularly focuses on the interaction of biomolecules as well as polymer NMR characterization. In particular, we are interested in combining experimental data with molecular dynamics through the use of GPU technology to assay the thermodynamical parameters describing molecular interactions. We focus on […]


    Chemometrics and Theoretical Chemistry

    The research activities of the group are mainly based on chemometrics and/or computational chemistry methods. This implies the use of a large number of modeling tools : theoretical physics calculations, multivariate statistical analyses and Design of Experiments (DOE). Specific algorithms are built to answer targeted problems. We also developed customized liquid or solid formulations (with […]


    Computational Structural Biology

    The group’s research primarily focuses on the developing of computational methods for the characterization and understanding of the dynamics, interactions, and function of proteins and their complexes at the atomistic level by solution and solid-state nuclear magnetic resonance (NMR) spectroscopy. Yet, we are also actively developing new computational methods for analysis of complex mixtures for […]


    NMR Methods for Metabolism

    The group NMR Methods for Metabolism develops a multi-disciplinary approach that combines development of state-of-the art NMR spectroscopic methods, statistical strategies for metabolomics NMR data analysis and applications of the metabolomics approach to functional and medical biology pertaining to cancer research, epidemiology and infectiology. To achieve our objectives for molecular fingerprinting of model organisms and […]


    Solid-State NMR for Materials

    The group develops new approaches both for structural characterization of complex surfaces e.g. new functional materials for energy and catalysis, and for the determination of molecular structures from powders, such as pharmaceutical materials. The group currently progresses towards these challenges along two main directions: Dynamic nuclear polarization surface enhanced NMR. The group introduced a new […]