Computer simulation studies of the fully solvated wild-type and mutated GnRH in extended and beta-turn conformations

Authors
Mezei, M Guarnieri, F
Citation
M. Mezei et F. Guarnieri, Computer simulation studies of the fully solvated wild-type and mutated GnRH in extended and beta-turn conformations, J BIO STRUC, 16(3), 1998, pp. 723
Citations number
39
Categorie Soggetti
Biochemistry & Biophysics
Journal title
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
ISSN journal
07391102 → ACNP
Volume
16
Issue
3
Year of publication
1998
Database
ISI
SICI code
0739-1102(199812)16:3<723:CSSOTF>2.0.ZU;2-C
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 energ y. In addition, the Proximity Criterion was used to further analyze the eff ects of conformational changes.