Paper Citing NAMD - Abstract
Zhuang, Wei; Abrarnavicius, Darius; Voronine, Dirnitrii V.; Mukarmel, Shaul
Simulation of two-dimensional infrared spectroscopy of amyloid fibrils
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 104:14233-14236, SEP 4 2007
We propose to use infrared coherent two-dimensional correlation spectroscopy (2DCS) to characterize the fibril structure of Ab42, the dominant composition of Ab deposit, which is crucial for investigating its toxicity and aggregation mechanism. By optimizing the pulse polarization configurations with a genetic algorithm combined with sensitivity analysis, we obtained signals with well resolved cross-peak features attributed to the couplings within and between different structural motifs. These signals may provide new constraints for refining of the currently available NMR structure. Two-dimensional correlation spectroscopy also can differentiate the turn structure of Ab42 and other Ab derivatives.
