Structure based virtual screening of novel noncompetitive antagonist of α-amino-3-hydroxy-5-methyl-4-isoxazolepropionic acid (AMPA) receptor

descriptionPublicationkeyboard_double_arrow_right Article 01 Apr 2019 English Publisher:Elsevier BVJournal:Journal of Biotechnology, volume 295, pages 9-18 (issn: 0168-1656,

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Authors: Duan, Mei Lin; Tan, Ling Ling; Du, Juan; Yao, Xiao Jun;

doi: 10.1016/j.jbiotec.2019.01.023 , 10.5281/zenodo.1471170 , 10.5281/zenodo.1471169

pmid: 30831124

Structure based virtual screening of novel noncompetitive antagonist of α-amino-3-hydroxy-5-methyl-4-isoxazolepropionic acid (AMPA) receptor

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Abstract

Molecular dynamic simulation trajectory files for AMPAR-apo, AMPAR-STOCK6S-10902, AMPAR-STOCK1N-49134, and AMPAR-STOCK5S-68665 complex. We set up four systems. Each system contains prmtop file, inpcrd file, and pdb files extracted from 50-ns production simulations.

Related Organizations

Qingdao Agricultural University
China (People's Republic of)
Lanzhou University
China (People's Republic of)

Keywords

Drug Discovery, Humans, Thermodynamics, Anticonvulsants, Receptors, AMPA, Molecular Dynamics Simulation

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