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Computer simulation studies of the fully solvated wild-type and mutated GnRH in extended and beta-turn conformations
1Department of Physiology and Biophysics, Mount Sinai School of Medicine, CUNY, New York, NY 10029, USA. mezei@inka.mssm.edu
Abstract:
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.
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