Open AccessSolution conformation of gramicidin S: An intramolecular nuclear Overhauser effect study
Author(s) -
Dongmei Huang,
Roderich Walter,
Jerry D. Glickson,
N. Rama Krishna
Publication year - 1981
Publication title -
proceedings of the national academy of sciences of the united states of america
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.011
H-Index - 771
eISSN - 1091-6490
pISSN - 0027-8424
DOI - 10.1073/pnas.78.2.672
Subject(s) - nuclear overhauser effect , gramicidin s , intramolecular force , chemistry , macromolecule , dimethyl sulfoxide , deuterium , gramicidin , computational chemistry , nuclear magnetic resonance spectroscopy , stereochemistry , physics , organic chemistry , atomic physics , biochemistry , membrane
The solution conformation of gramicidin S in deuterated dimethyl sulfoxide was investigated by using the intramolecular nuclear Overhauser effect experiment. Experimental Overhauser enhancements were compared with predicted values for each of the nine most-stable conformations (M1-M9) calculated by Dygertet al . on the basis of energy-minimization procedures [Dygert, M., Gō, N. & Scheraga, H. A. (1975)Macromolecules 8, 750-761]. By using statistical hypothesis testing, the three lowest-energy conformations (M1, M2, and M3) were shown to give the best fit with the experimental data. All other conformations (M4-M9) were found to be inconsistent with the experimental data.