Gonadorelinobservational1999
Computer simulation studies of the fully solvated wild-type and mutated GnRH in extended and beta-turn conformations.
Journal of biomolecular structure & dynamics
confidence
Key findings
Computational study of GnRH and Lys-8 mutant conformations using explicit solvent model and thermodynamic integration; no clinical or biological endpoints reported.
View source on PubMed (PMID 10052628) ↗
- Sample size
- N/A
- Population
- Not applicable (computer simulation / molecular modeling study)
- Dosing
- N/A
- Duration
- N/A
- Route
- N/A
- Blinding
- not_reported
- Controls
- none
- Drug class
- GnRH analog
Full 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.