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Abstract
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.
GRAPHICAL ABSTRACT
Acknowledgments
This paper is dedicated to Mike Klein, a trailblazing and highly inspiring figure of molecular simulation at large.
Disclosure statement
No potential conflict of interest was reported by the author(s).
Additional information
Funding
SS wishes to acknowledge funding from the European Research Council under the Horizon 2020 Programme Grant Agreement no. 739964 (“COPMAT”).