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Chemical exchange is one of the most extensively studied phenomenon
in NMR spectroscopy to identify and establish the mechanism of
interaction between molecules of interest (protein-ligand). While
the exchange regimes are classified into three types based on the
experimentally observed spectral pattern, the theory underlying all
these three regimes is general. In order to delineate the mechanism
of interaction through chemical exchange, mechanism dependent
ligand correction and evaluation of population are necessary. For a
simple system the data analysis is easier compared to the complex
systems, where both the ligand correction and parameter
optimization are to be performed simultaneously. This analytical
difficulty has been overcome by adopting a genetic algorithm based
approach for data analysis using numerical method. The
computational implementation is available in the form of open
source C programs: 'Auto-FACE' for fast chemical exchange and
'AUTOMEX' for all exchange regimes.
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