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Journal of Applied Nonlinear Dynamics
Miguel A. F. Sanjuan (editor), Albert C.J. Luo (editor)
Miguel A. F. Sanjuan (editor)

Department of Physics, Universidad Rey Juan Carlos, 28933 Mostoles, Madrid, Spain


Albert C.J. Luo (editor)

Department of Mechanical and Industrial Engineering, Southern Illinois University Ed-wardsville, IL 62026-1805, USA

Fax: +1 618 650 2555 Email:

Paralysis Mechanism of α-Conotoxin SI from Molecular Dynamics Simulations and Free Energy Calculations

Journal of Applied Nonlinear Dynamics 5(1) (2016) 59--64 | DOI:10.5890/JAND.2016.03.004

Onur Tuna$^{1}$; Serdar Kuyucak$^{2}$; Turgut Baştuğ$^{1}$

$^{1}$ Department of Material Science and Nanotechnology, TOBB University of Economics and Technology, Ankara, Turkey

$^{2}$ School of Physics, University of Sydney, NSW, Australia

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Peptide toxins offer new avenues for development of novel drugs. α- Conotoxin SI, which binds to neuromuscular Nicotinic Acetylcholine Receptor, is such an analgesic drug candidate. Understanding the mechanism of action is crucial for improving the properties of drug candidates. Here, we use docking and molecular dynamics simulations to propose a model for binding of α-Conotoxin SI to Nicotinic Acetylcholine Receptor and discuss its paralysis effect.


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