Computer simulation studies of the fully solvated wild-type and mutated GnRH in extended and beta-turn conformations.
The conformational preference of the gonadotropin-releasing hormone (GnRH) and its Lys-8 mutant, studied earlier with a continuum model, was revisited using an explicit solvent model and thermodynamic integration to calculate the solvents contribution to the conformation-dependence of its free energy. In addition, the Proximity Criterion was used to further analyze the effects of conformational changes.
Department of Physiology and Biophysics, Mount Sinai School of Medicine, CUNY, New York, NY 10029, USA. mezei@inka.mssm.edu
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D003198:Computer Simulation; D007987:Gonadotropin-Releasing Hormone / Q000737:chemistry*; D008239:Lysine / Q000737:chemistry; D008958:Models, Molecular; D015233:Models, Statistical; D008968:Molecular Conformation
D007987:Gonadotropin-Releasing Hormone; D008239:Lysine