The Static Mode approach: introducing full molecular flexibility
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:
- 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.
- 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.
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.
An example of use (HIV-1 protease) can be downloaded here (60Mo).