Three-level multilevel simulation of the neuroreceptor function of NMDA
Francesco Di Palma, Sauro Succi, Fabio Sterpone, Marco Lauricella,, Franck Perot, Simone Melchionna
TL;DR
This paper introduces a multiscale simulation approach combining homology modeling, molecular dynamics, and lattice Boltzmann methods to study the NMDA neuroreceptor's structure, allosteric transitions, and ionic responses.
Contribution
It presents a novel integrated multilevel simulation framework for detailed analysis of NMDA receptor function from structural reconstruction to dynamic behavior.
Findings
Reconstructed NMDA receptor structure from crystallography.
Analyzed allosteric transition upon ligand binding.
Simulated ionic passage across the membrane.
Abstract
We present a new multiscale 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.
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Taxonomy
TopicsProtein Structure and Dynamics · Neural dynamics and brain function · Advanced NMR Techniques and Applications