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| - Bayesian Model Based Clustering Analysis: Application to a Molecular DynamicsTrajectory of the HIV-1 Integrase Catalytic Core
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| Abstract
| - This work describes the application of a Bayesian method for clustering protein conformations sampledduring a molecular dynamics simulation of the HIV-1 integrase catalytic core. A clustering analysis is carriedout under the assumption of normal distribution without fixing the number of clusters in advance. Someperformance measures, such as posterior probability and class cross entropy, are used to determine the mostprobable set of clusters. The Bayesian clustering method results in meaningful groups identifying transitionsbetween conformational ensembles. The dihedral angles involved in such transitions are also examined indetail. The conformations in high dimensional space are projected into 3D space employing a multidimensionalscaling technique to provide a visual inspection.
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