- HAL publications
NANO-D-POST Research team
Algorithmes pour la Modélisation et la Simulation de Nanosystèmes
- Leader : Sergey Grudinin
- Type : team
- Research center(s) : Grenoble
- Field : Applied Mathematics, Computation and Simulation
- Theme : Numerical schemes and simulations
- Inria teams are typically groups of researchers working on the definition of a common project, and objectives, with the goal to arrive at the creation of a project-team. Such project-teams may include other partners (universities or research institutions)
The goal of the team is to help experimental biologists, physicists, and bioinformaticians to predict the structure, conformational heterogeneity and function of various macromolecular machines. This will be made possible thanks to developing novel mathematical, algorithmic, and computational approaches and also by using advances in several research fields, such as various experimental techniques and data science.
Our research axes are:
- Developing novel physics-based computational methods for integrative structural biology. These include modeling of scattering experiments (i.e. SAXS and SANS), modeling of cross-link experiments, modeling of FRET experiments, inclusion of Cryo-EM, NMR, and XFEL data, modeling of missing structural fragments (loops and termini), adapting physics-based force-fields, developing and integrating docking algorithms, and using the theory of linear elasticity to model large-scale macromolecular flexibility.
- Developing novel data-driven algorithms. These include methods for both the analysis of genomic and 3D structural databases and also for learning the models from these data. The ultimate goal of this axis is learning the organization of macromolecules and their complexes at physiological conditions. This includes learning physical models for the interactions within the system under study (the enthalpic contribution), and also the low-dimensional representation of the conformational variability of the system (the entropic contribution).
- Combining knowledge-based and physics-based approaches together and developing practical user interfaces and applications. We will primarily develop stand-alone tools and later integrate them into web-based applications.
Research teams of the same theme :
- ACUMES - Analysis and Control of Unsteady Models for Engineering Sciences
- CAGIRE - Computational AGility for internal flows sImulations and compaRisons with Experiments
- CARDAMOM - Certified Adaptive discRete moDels for robust simulAtions of CoMplex flOws with Moving fronts
- DEFI - Shape reconstruction and identification
- ECUADOR - Program transformations for scientific computing
- ELAN - modELing the Appearance of Nonlinear phenomena
- GAMMA3 - Automatic mesh generation and advanced methods
- MATHERIALS - MATHematics for MatERIALS
- MEMPHIS - Modeling Enablers for Multi-PHysics and InteractionS
- MEPHYSTO-POST - Quantitative methods for stochastic models in physics
- MINGUS - MultI-scale Numerical Geometric Schemes
- MOKAPLAN - Advances in Numerical Calculus of Variations
- NACHOS - Numerical modeling and high performance computing for evolution problems in complex domains and heterogeneous media
- POEMS-POST - Wave propagation: mathematical analysis and simulation
- RAPSODI - Reliable numerical approximations of dissipative systems.