Molecular Dynamics of Membrane Receptors

Dear Colleagues,

The transmembrane set of integral membrane receptors constitutes a large portion of membrane-associated proteins. The three classes of membrane receptors are the GPCRs, the tyrosine kinase receptors, and the ion channels. A search in the UniProt database gives the following numbers of curated human sequences: ~870 ,~60, and ~400, respectively. Being cell surface receptors, these proteins constitute therapeutic targets par excellence.

The experimental 3D structures of most of these membrane proteins remain largely unknown, just like their mutual interactions, as they lose their native conformation upon extraction from the membrane for solubilization purposes and reconstitution in artificial media. Even though experimental advances in crystallization techniques have led to the determination of several membrane receptor structures (~800 eukaryote, including ~430 human, many of which are redundant; source PDB database), they are not enough to cover all the known sequences. In addition, most of them are static structures, while we know that the internal movements of these biomacromolecules are associated to their stability and function. Realistic and accurate molecular dynamics simulations play thus a central role in giving insight into those relations.

This Special Issue aims to cover the latest developments and innovations regarding the molecular dynamics simulations of membrane receptors, including, but not limited to, force fields, free energy landscapes, atomistic and coarse-grained models, multi-scale approaches, structure-function and dynamics-function relationships, AI and machine learning; and to the relationships between dynamics and transcript variants, extramembrane loops, mutants, biased activation, receptor-mediated signaling, signaling pathways, inactivation, constitutive activity, PTMs, emergent pharmacological properties, and conformational heterogeneity. Combined experimental and theoretical approaches are also welcome.

Dr. Rachid C. Maroun
Guest Editor

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• cell surface membrane receptors
• molecular modeling and dynamics simulations
• receptor–membrane interaction dynamics
• receptor–effector interaction dynamics
• receptor–periplasmic protein interaction dynamics
• receptor oligomerization
• allosteric interactions
• mechanisms of action