RNA-Undesign

Undesignability of RNA secondary structures

Introduction

This project explores the unndesignability of RNA secondary structures, under the context of RNA design, building upon the research presented in the paper by T. Zhou et al. [1][2].

References

[1] Zhou, T., Tang, W.Y., Mathews, D.H. and Huang, L. "Undesignable RNA Structure Identification via Rival Structure Generation and Structure Decomposition." To appear in Proceedings of RECOMB 2024. (arXiv preprint)
[2] Zhou, T., Tang, W.Y., Mathews, D.H. and Huang, L. "Scalable Identification of Minimum Undesignable RNA Motifs on Loop-Pair Graphs" (arXiv preprint)

Dependencies

GCC 4.8.5 or above

Build

Linux

# Test with CentOS
$ make main   
$ make main_nosh  # turn off special hairpins

Mac

# Test with Apple Silicon
$ make main_mac   
$ make main_nosh_mac  # turn off special hairpins

Rotation Invariance of Motifs

Scalable Identification of Minimum Undesignable Motifs

Loop + 1 Neighbor

$export OMP_NUM_THREADS=8 # parallel computing eabled by OpenMP
$./bin/main --alg n1
..((((((((.......(.((((((....)))))).(((((((....))))))).).......))))))))..

Loop + 2 Neighbors

$export OMP_NUM_THREADS=8 # parallel computing eabled by OpenMP
$./bin/main --alg n2
.....((((.(...(.((((.(.((((.((.((((.((.(((....))).).)))))).)))))....).)))).)...).))))....................

Loop with 3+ Neighbors

$export OMP_NUM_THREADS=8 # parallel computing eabled by OpenMP
$./bin/main --alg n3
((.(((..(((.........)))..)))(...)(...((......)).).))

RIGEND

Undesignability Alg1

$export OMP_NUM_THREADS=8 # parallel computing eabled by OpenMP
$./bin/main --alg 1
......(.........((((.....)))).........)......................
................((((.....))))................................

Undesignability Alg2

$export OMP_NUM_THREADS=8 # parallel computing eabled by OpenMP
$./bin/main --alg 2
AAAAUGAGCCCCACGAAAGGAGAGUGCUCACAAA
....((((((((.(....)).).).)))))....
....(((((((..(....)..).).)))))....

Undesignability Alg2 (constrained)

$export OMP_NUM_THREADS=8 # parallel computing eabled by OpenMP, user-defined
$./bin/main --alg 2c
UUAAGGGAAAAUCUUAGCCGAGAAAUCGGAUCCAAAGCGGCAUAAAAAAGAAAGCGCCGAAAUUCGCAGAAAUGCGAGAAAGGCAAGCAAAGAAUUCGGCAGAAAAAAUGCCGACCGGGCAAUGAAAAUUCGCCCGUGGAGCCAAGCGGG
((((((.....)))))(((((....)))).)((...(((((............(((((....((((((....))))))...)))..)).......((((((.......))))))(((((((((....))).))))).)..)))..)))))
((((((.....))))).((((....))))..((...(((((............(((((....((((((....))))))...)))..)).......((((((.......))))))(((((((((....))).))))).)..)))..)))))

Undesignability Alg3

$export OMP_NUM_THREADS=8 # parallel computing eabled by OpenMP, user-defined
$./bin/main --alg 3
ACUAAAUGGUGAGCAGACCCAGUGGAAACACACGCAGCCGAAAGGUACCCAUCCGAGAGGAAGUCAGGCGAAAGCUAACGGAAAGAACGUAGACAGGGAGCGAGGGACAAAGACUGCAAGGGAAAGUACACAAGACAAAGUAAAAAAAGGUGAGGCAGGGGAAACCCCGGGAAACCGGUCGAAAGACGCCAGCAAACCGCAGAAACAGCCACCCAGCGAGACAGACAAAAGCGGAUACGUAGUCGACGGAAACGUAGUCAGGGGAAACCCACGCAAUCGAAAGAUAGGGAGUCGGUGAAAACCAGAGAAAUCUACUCAAAAGAGGACAGGCAGCGGAACCCCUACACCGAAAAAA
.......((((.((((.(((.(((....))).(((.(((....))).(((.(((....))).(((.(((....))).(((.......))).))).))).))).))).(...).)))).((((...((.(((...((...))........))).(((.(((....)))(((....)))(((....)))))).))...((((.(...).(((.(((.(((.(((.(((....(((....))).))).(((....))).))).(((....))).))).(((....))).))).((((((....)))(((....))).(((....)))))).))).))))...)))).)))).......

Utilities

Energy Evaluation

$./bin/main --alg eval
CACACGCACUACAAAAUGUCCAAAGGAAAAGGCACCACCAGCAAAGCACCAAAGGUAAGGGGAAAAG
.....((.((.((...)).((...))...)))).((.((.((...)).((...))...)))).....
(output)total energy: -3.00

Differential positions

$./bin/main --alg dp
..((((((((.......(.((((((....)))))).(((((((....))))))).).......))))))))..
..((((((((.........((((((....)))))).(((((((....))))))).........))))))))..

Energy difference

$./bin/main --alg ed
GGGAGACCCAAAAAAAAGGGCAACUGCAAAAAGGAGACAGCACCCCGAAAAAAGACUGGAAAAAGGGCGAAAAGCUCGAAAAACACGACCAACGGAAAACAGGACGAAAGAGAACAAGCAAGCCAAAGGGAAACAGACUAAAAACGCGAAAGCGACUGCAAAGGGGGAGAAAAAGCGACCCUGAACGAAAAAGGGGCGAAAAAUUGGAACAAAAAAAGGAGGGGGGAAAGGAAAGUCAAAGACACUCGAAACGAGUGAGCGGGCAAAAAAAAAAACGGGGGAUGAAUAACGGACGGAAACGCGGCGGAAAGCGAAAAAAAGAAAAACGUCGUACGGACUACUGGGGUGCAAAAAAAAGGAGGGGCGCAAAAAGGAAAAAACAGGGUCCACUA
((..(((((........(.((..((.(.....(....).((((((((.........((......((((.....))))......))...((..((.......(..(......)..)..((..((.....(....).((((.....(((.....(..((.(...).))..).....))).((((...(.......(..(.((...)).)..).......)...))))........)))).....((((((...)))))).))..))...........))..)).........(..((....)((((((.....(........).....))))))..)..)...))))))))........).))..)).).....(.......).)))))..)).
((..(((((........(.((..((.(.....(....).((((((((.........((......((((.....))))......))...((..((.......(..(......)..)..((..((............((((.....(((.....(..((.(...).))..).....))).((((...(.......(..(.((...)).)..).......)...))))........)))).....((((((...)))))).))..))...........))..)).........(..((.....((((((.....(........).....)))))).))..)...))))))))........).))..)).).....(.......).)))))..)).
ref1 energy: -68.20
ref2 energy: -72.70
GGGAGACCCAAAAAAAAGGGCAACUGCAAAAAGGAGACAGCACCCCGAAAAAAGACUGGAAAAAGGGCGAAAAGCUCGAAAAACACGACCAACGGAAAACAGGACGAAAGAGAACAAGCAAGCCAAAGGGAAACAGACUAAAAACGCGAAAGCGACUGCAAAGGGGGAGAAAAAGCGACCCUGAACGAAAAAGGGGCGAAAAAUUGGAACAAAAAAAGGAGGGGGGAAAGGAAAGUCAAAGACACUCGAAACGAGUGAGCGGGCAAAAAAAAAAACGGGGGAUGAAUAACGGACGGAAACGCGGCGGAAAGCGAAAAAAAGAAAAACGUCGUACGGACUACUGGGGUGCAAAAAAAAGGAGGGGCGCAAAAAGGAAAAAACAGGGUCCACUA
ref1 energy = 7.20, ref2 energy = 2.70
pass test: true
e1 - e2: 4.50
delta  : 4.50

$./bin/main test_diff  < data/seq_refs.txt # batched input

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