Sciweavers

TCBB
2008

Statistical Characterization of Protein Ensembles

13 years 3 months ago
Statistical Characterization of Protein Ensembles
When accounting for structural fluctuations or measurement errors, a single rigid structure may not be sufficient to represent a protein. One approach to solve this problem is to represent the possible conformations as a discrete set of observed conformations, an ensemble. In this work, we follow a different richer approach and introduce a framework for estimating probability density functions in very high dimensions and then apply it to represent ensembles of folded proteins. This proposed approach combines techniques such as kernel density estimation, maximum likelihood, cross validation, and bootstrapping. We present the underlying theoretical and computational framework and apply it to artificial data and protein ensembles obtained from molecular dynamics simulations. We compare the results with those obtained experimentally, illustrating the potential and advantages of this representation.
Diego Rother, Guillermo Sapiro, Vijay Pande
Added 29 Dec 2010
Updated 29 Dec 2010
Type Journal
Year 2008
Where TCBB
Authors Diego Rother, Guillermo Sapiro, Vijay Pande
Comments (0)