Fischer, A. and Waldhausen, S. and Horenko, I. and Meerbach, E. and Schütte, Ch.
(2007)
*Identification of Biomolecular Conformations from Incomplete Torsion Angle Observations by Hidden Markov Models.*
J. Comp. Chem., 28
(15).
pp. 2453-2464.

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Official URL: http://dx.doi.org/10.1002/jcc.20692

## Abstract

We present a novel method for the identification of the most important conformations of a biomolecular system from molecular dynamics or Metropolis Monte Carlo time series by means of Hidden Markov Models (HMMs). We show that identification is possible based on the observation sequences of some essential torsion or backbone angles. In particular, the method still provides good results even if the conformations do have a strong overlap in these angles. To apply HMMs to angular data, we use von Mises output distributions. The performance of the resulting method is illustrated by numerical tests and by application to a hybrid Monte Carlo time series of trialanine and to MD simulation results of a DNA-oligomer.

Item Type: | Article |
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Subjects: | Mathematical and Computer Sciences > Mathematics |

Divisions: | Department of Mathematics and Computer Science > Institute of Mathematics Department of Mathematics and Computer Science > Institute of Mathematics > BioComputing Group |

ID Code: | 38 |

Deposited By: | Admin Administrator |

Deposited On: | 03 Jan 2009 20:20 |

Last Modified: | 03 Mar 2017 14:39 |

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