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Institute for Advanced Simulation (IAS)

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Structural Neuroinformatics

Structural Neuroinformatics applies, creates and maintains web-accessible databases of experimental and computational data, together with innovative software tools, essential for understanding the structure/function of proteins expressed in the nervous system in its normal function and in neurological disorders. Structural Neuroinformatics compresses data obtained by traditional structural bioinformatics of proteins expressed in the brain, combined with computational biophysics calculations performed on wild-type proteins together with proteins modified in relation to brain functioning/malfunctioning.
We are currently working in two main topics:

  1. Receptors involved in chemoperception:

  2. Development of multiscale approaches aimed at gaining insights into the structure function of receptors of neurobiological interest:

    • GOMoDo server for modelling and docking of GPCR receptors
    • MM/CG approach, i.e. the coarse-grained/molecular mechanics hybrid resolution description of the dynamical behaviour of molecular systems
    • MERMAID web server for preparing and running coarse-grained MD simulations
    • Structural System Biology. We are developing a web-server able to link molecular detail with a systems biology description of synaptic transmission.


Multiscale approaches in Neuroinformation


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