Computation of channels in protein dynamics
| Authors | |
|---|---|
| Year of publication | 2009 |
| Type | Article in Proceedings |
| Conference | Proceedings of the IADIS International Conference Applied Computing 2009 |
| MU Faculty or unit | |
| Citation | |
| Field | Informatics |
| Keywords | channel; cluster analysis; protein molecule; protein dynamics |
| Description | When performing complex analysis of protein molecules, chemists need to analyze the behavior of channels in protein molecules. There are various methods which can be used for analyzing channels in a static molecule. However, no specialized method that would be able to follow an opening and closing of channels in a moving molecule exists. This paper surveys several possible methods, which are able to partition channels computed in a sequence of molecule snapshots into clusters representing progress of channels in the sequence. All presented methods are built on top of previous static methods of channel computation. They process molecule samples in time and are based on computing channels independently in these samples. Computed channels are classified subsequently. The methods were piloted on real data. The results are discussed and main advantages and disadvantages of the methods are mentioned. |
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