IDSS: deformation invariant signatures for molecular shape comparison |
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| Authors: | Yu-Shen Liu Yi Fang Karthik Ramani |
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| Affiliation: | (1) School of Mechanical Engineering, Purdue University, West Lafayette, IN 47907, USA;(2) School of Electrical Computer Engineering (by courtesy), Purdue University, West Lafayette, IN 47907, USA |
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| Abstract: | Background The conventional superposition methods use an ordinary least squares (LS) fit for structural comparison of two different conformations of the same protein. The main problem of the LS fit that it is sensitive to outliers, i.e. large displacements of the original structures superimposed. |
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