J. Comput. Biol. - An unbiased adaptive sampling algorithm for the exploration of RNA mutational landscapes under evolutionary pressure.

Tópicos

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Resumo

The analysis of the relationship between sequences and structures (i.e., how mutations affect structures and reciprocally how structures influence mutations) is essential to decipher the principles driving molecular evolution, to infer the origins of genetic diseases, and to develop bioengineering applications such as the design of artificial molecules. Because their structures can be predicted from the sequence data only, RNA molecules provide a good framework to study this sequence-structure relationship. We recently introduced a suite of algorithms called RNAmutants which allows a complete exploration of RNA sequence-structure maps in polynomial time and space. Formally, RNAmutants takes an input sequence (or seed) to compute the Boltzmann-weighted ensembles of mutants with exactly k mutations, and sample mutations from these ensembles. However, this approach suffers from major limitations. Indeed, since the Boltzmann probabilities of the mutations depend of the free energy of the structures, RNAmutants has difficulties to sample mutant sequences with low G+C-contents. In this article, we introduce an unbiased adaptive sampling algorithm that enables RNAmutants to sample regions of the mutational landscape poorly covered by classical algorithms. We applied these methods to sample mutations with low G+C-contents. These adaptive sampling techniques can be easily adapted to explore other regions of the sequence and structural landscapes which are difficult to sample. Importantly, these algorithms come at a minimal computational cost. We demonstrate the insights offered by these techniques on studies of complete RNA sequence structures maps of sizes up to 40 nucleotides. Our results indicate that the G+C-content has a strong influence on the size and shape of the evolutionary accessible sequence and structural spaces. In particular, we show that low G+C-contents favor the apparition of internal loops and thus possibly the synthesis of tertiary structure motifs. On the other hand, high G+C-contents significantly reduce the size of the evolutionary accessible mutational landscapes.

Resumo Limpo

analysi relationship sequenc structur ie mutat affect structur reciproc structur influenc mutat essenti deciph principl drive molecular evolut infer origin genet diseas develop bioengin applic design artifici molecul structur can predict sequenc data rna molecul provid good framework studi sequencestructur relationship recent introduc suit algorithm call rnamut allow complet explor rna sequencestructur map polynomi time space formal rnamut take input sequenc seed comput boltzmannweight ensembl mutant exact k mutat sampl mutat ensembl howev approach suffer major limit inde sinc boltzmann probabl mutat depend free energi structur rnamut difficulti sampl mutant sequenc low gccontent articl introduc unbias adapt sampl algorithm enabl rnamut sampl region mutat landscap poor cover classic algorithm appli method sampl mutat low gccontent adapt sampl techniqu can easili adapt explor region sequenc structur landscap difficult sampl import algorithm come minim comput cost demonstr insight offer techniqu studi complet rna sequenc structur map size nucleotid result indic gccontent strong influenc size shape evolutionari access sequenc structur space particular show low gccontent favor apparit intern loop thus possibl synthesi tertiari structur motif hand high gccontent signific reduc size evolutionari access mutat landscap

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