M3 - Static Mode Approach
The Static Mode method developed at LAAS-CNRS enables the calculation of the intrinsic deformations of biomolecules submitted to external stimuli that can be custom designed.
It relies on a two-step procedure:
i) A first calculation allows to obtain all the modes of a molecule, each one being the elementary deformation resulting from the forced displacement of a specific atom.
ii) Once calculated, each mode is stored in a biobank to be further used and combined with other modes depending on the type of solicitation the operator wishes to mimic.
A variety of tools is available, allowing the user to design specific actions applied on single or multi-atom sites, and to anticipate the induced structural/mechanical changes.
This method was implemented in the software FleXible and can be used for in silico experiments. For more details about the methodology, please read our EPJE article.