1 Department of Mathematics and Computer Science (IMADA), Faculty of Science, SDU2 Mathematics, Department of Mathematics and Computer Science (IMADA), Faculty of Science, SDU3 1Institute for Theoretical Chemistry, Univ. Vienna, Währingerstr. 17, 1090 Vienna4 University of Leipzig5 Department of Mathematics and Computer Science (IMADA), Faculty of Science, SDU
A computational framework to characterize RNA folding landscapes
Motivation RNA folding is a complicated kinetic process. The minimum free energy structure provides only a static view of the most stable conformational state of the system. It is insufficient to give detailed insights into the dynamic behavior of RNAs. A sufficiently sophisticated analysis of the folding free energy landscape, however, can provide the relevant information. Results We introduce the basin hopping graph (BHG) as a novel coarse-grained model of folding landscapes. Each vertex of the BHG is a local minimum, which represents the corresponding basin in the landscape. Its edges connect basins when the direct transitions between them are “energetically favorable”. Edge weights endcode the corresponding saddle heights and thus measure the difficulties of these favorable transitions. BHGs can be approximated accurately and efficiently for RNA molecules well beyond the length range accessible to enumerative algorithms. Availability The algorithms described here are implemented in C++ as standalone programs. Its source code and supplemental material can be freely downloaded from http://www.tbi.univie.ac.at/bhg.html.
Bioinformatics, 2014, Vol 30, Issue 14, p. 2009-2017