Title: Tryptophan rotamers as evidenced by X-ray, fluorescence lifetimes, and molecular dynamics modeling
Authors: Moors, Samuel ×
Hellings, Mario
De Maeyer, Marc
Engelborghs, Yves
Ceulemans, Arnout #
Issue Date: Aug-2006
Publisher: Biophysical society
Series Title: Biophysical Journal vol:91 issue:3 pages:816-823
Abstract: We investigated the native-state dynamics of the Bacillus caldolyticus cold-shock protein mutant Bc-Csp L66E, using fluorescence and appropriate molecular dynamics methods. Two fluorescence lifetimes were found, the amplitudes of which agree very well with tryptophan rotamer populations, obtained from parallel tempering calculations. Rotamer lifetimes were predicted by transition-state theory from high-temperature simulations. Transition pathways were extracted from the transition rates between individual rotameric states. The molecular dynamics also reveal the loop fluctuations in the native state.
ISSN: 0006-3495
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Quantum Chemistry and Physical Chemistry Section
Biochemistry, Molecular and Structural Biology Section
× corresponding author
# (joint) last author

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