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.
Mezei
M
M
Department of Physiology and Biophysics, Mount Sinai School of Medicine, CUNY, New York, NY 10029, USA. mezei@inka.mssm.edu
Guarnieri
F
F
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