Three-stage multiscale modelling of the NMDA neuroreceptor

Francesco Di Palma (1) , Sauro Succi (1) , Fabio Sterpone (2) , Marco Lauricella (3) , Franck Pérot (4) , Simone Melchionna (4)

1 IIT - Istituto Italiano di Tecnologia
2 LBT (UPR_9080) - Laboratoire de biochimie théorique [Paris]
3 IAC - Istituto per le Applicazioni del Calcolo "Mauro Picone"
4 ISC - Istituto Sistemi Complessi [ROME]

We present a new multistage method to study the N-Methyl-D-Aspartate (NMDA) neuroreceptor starting from the reconstruction of its crystallographic structure. Thanks to the combination of Homology Modelling, Molecular Dynamics and Lattice Boltzmann simulations, we analyse the allosteric transition of NDMA upon ligand binding and compute the receptor response to ionic passage across the membrane.

Domaines: Neurobiologie; Biophysique [physics.bio-ph]; Biologie structurale [q-bio.BM]

Francesco Di Palma, Sauro Succi, Fabio Sterpone, Marco Lauricella, Franck Pérot, et al.. Three-stage multiscale modelling of the NMDA neuroreceptor. Molecular Physics, In press, ⟨10.1080/00268976.2021.1928312⟩. ⟨hal-03364615⟩