Ontology highlight
ABSTRACT:
SUBMITTER: Sezer D
PROVIDER: S-EPMC2766176 | biostudies-other | 2008 May
REPOSITORIES: biostudies-other
The journal of physical chemistry. B 20080416 18
The nitroxide spin label 1-oxyl-2,2,5,5-tetramethylpyrroline-3-methyl-methanethiosulfonate (MTSSL), commonly used in site-directed spin labeling of proteins, is studied with molecular dynamics (MD) simulations. After developing force field parameters for the nitroxide moiety and the spin label linker, we simulate MTSSL attached to a polyalanine alpha-helix in explicit solvent to elucidate the factors affecting its conformational dynamics. Electron spin resonance spectra at 9 and 250 GHz are simu ...[more]