A steered molecular dynamics study of binding and translocation processes in the GABA transporter

The entire substrate translocation pathway in the human GABA transporter (GAT-1) was explored for the endogenous substrate GABA and the anti-convulsive drug tiagabine. Following a steered molecular dynamics (SMD) approach, in which a harmonic restraining potential is applied to the ligand, dissociat...

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Veröffentlicht in:	PloS one 2012-06, Vol.7 (6), p.e39360-e39360
Hauptverfasser:	Skovstrup, Søren, David, Laurent, Taboureau, Olivier, Jørgensen, Flemming Steen
Format:	Artikel
Sprache:	eng
Schlagworte:	Algorithms Anticonvulsants - chemistry Anticonvulsants - pharmacology Binding Sites Biology Brain research Chemistry Cloning Competition Computational chemistry Computer Science Conformation Crystal structure Cytoplasm Cytoplasm - metabolism Dissociation Dynamic tests GABA GABA Plasma Membrane Transport Proteins - chemistry GABA Plasma Membrane Transport Proteins - metabolism gamma-Aminobutyric Acid - chemistry Humans Interoperability Kinetics Ligands Models, Molecular Molecular Conformation Molecular dynamics Molecular Dynamics Simulation Nipecotic Acids - chemistry Nipecotic Acids - pharmacology Protein Binding Protein Conformation Proteins Relocation Residues Substrates Tiagabine Translocation Transporter
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