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Molecular dynamics simulation of the ligand binding domain of mGluR1 in response to agonist and antagonist binding

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Abstract

The interdomain movements of the ligand binding domain (LBD) of mGluR1 in response to agonist or antagonist binding are studied by 2 ns molecular dynamics (MD) simulations. Our results indicate that MD is able to reproduce many of the experimentally determined features of the open and closed conformations of LBD. Analysis of the ligand behavior over time allows to delineate some of the molecular determinants responsible for the agonist-induced or antagonist-blocked LBD responses.

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Authors and Affiliations

  1. Dipartimento di Chimica e Tecnologia del Farmaco, Università di Perugia, Via del Liceo 1, 06123, Perugia, Italy

    Gabriele Costantino, Antonio Macchiarulo, Maxim Belenikin & Roberto Pellicciari

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  1. Gabriele Costantino
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  2. Antonio Macchiarulo
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  3. Maxim Belenikin
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  4. Roberto Pellicciari
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Costantino, G., Macchiarulo, A., Belenikin, M. et al. Molecular dynamics simulation of the ligand binding domain of mGluR1 in response to agonist and antagonist binding. J Comput Aided Mol Des 16, 779–784 (2002). https://doi.org/10.1023/A:1023876410800

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  • DOI: https://doi.org/10.1023/A:1023876410800

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