Effects of Ethanol on Ion Transport in the NavMs Voltage-Gated Sodium Channel: A Molecular Dynamics Study




Buller, Dustin

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The behavioral effects of alcohol on the human nervous system are well-characterized, yet molecular mechanisms for these effects remain largely unknown. Studies have suggested effects on ion transport as a viable cause for these behaviors. While mechanisms for these effects are beginning to be elucidated in ligand-gated ions channels, the effects on voltage-gated ion channels remain largely unstudied. Molecular dynamics simulations of sodium ion transport were conducted in silico across a trans-membrane NavMs voltage-gated sodium channel model for 20 ns, with and without the presence of ethanol in the solvent. Video trajectories of the simulations were generated and analyzed. These simulations suggest an increase in the rate of ion transport in the presence of ethanol. In this thesis, I provide an introductory chapter on molecular dynamics simulation as an experimental technique. Further, I provide an introduction to the current work from the literature and a chapter on the experimental methods. Finally, I conclude with a presentation and discussion of the results of the simulation mentioned above.



Biochemistry, Computational Chemistry, Ion Transport