Global Applications

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Global Applications
http//www.math.iastate.edu/wu/math597.html
http//www.math.iastate.edu/wu/Math597HW0000

• Math/BCB/ComS597
• Zhijun Wu
• Department of Mathematics

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Smoothing and Continuation

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Gaussian Transform

Scheraga, et al, 1989, 1992 Shalloway,
1992 Straub, et al, 1996 Wu, 1996 Moré and Wu,
1997
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Some Simple Transformation
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High-Dimensional Transformation
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Transformation of Potential Functions
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Application to Cluster Conformation Reduced Model
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Global Smoothing Simulated Annealing
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The structures for argon clusters with up 30
atoms were determined using the smoothing
algorithm.
12 atom argon cluster
24 atom argon cluster
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Application to Ionic System Configuration Reduced
Model 2
Global Smoothing Multi-Start Search
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Configurations of ion systems with up to 100
particles were obtained using the smoothing
algorithm.
system of 60 particles
system of 61 particles
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Application to Distance-Based Modeling Reduced
Model 3
Global Smoothing Multi-Start Search
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of minimizers
optimal values
multi-start
smoothing
?
of trials
a DNA binding protein