3,852 research outputs found
Towards Structural Classification of Proteins based on Contact Map Overlap
A multitude of measures have been proposed to quantify the similarity between
protein 3-D structure. Among these measures, contact map overlap (CMO)
maximization deserved sustained attention during past decade because it offers
a fine estimation of the natural homology relation between proteins. Despite
this large involvement of the bioinformatics and computer science community,
the performance of known algorithms remains modest. Due to the complexity of
the problem, they got stuck on relatively small instances and are not
applicable for large scale comparison. This paper offers a clear improvement
over past methods in this respect. We present a new integer programming model
for CMO and propose an exact B &B algorithm with bounds computed by solving
Lagrangian relaxation. The efficiency of the approach is demonstrated on a
popular small benchmark (Skolnick set, 40 domains). On this set our algorithm
significantly outperforms the best existing exact algorithms, and yet provides
lower and upper bounds of better quality. Some hard CMO instances have been
solved for the first time and within reasonable time limits. From the values of
the running time and the relative gap (relative difference between upper and
lower bounds), we obtained the right classification for this test. These
encouraging result led us to design a harder benchmark to better assess the
classification capability of our approach. We constructed a large scale set of
300 protein domains (a subset of ASTRAL database) that we have called Proteus
300. Using the relative gap of any of the 44850 couples as a similarity
measure, we obtained a classification in very good agreement with SCOP. Our
algorithm provides thus a powerful classification tool for large structure
databases
A new graph-based method for pairwise global network alignment
<p>Abstract</p> <p>Background</p> <p>In addition to component-based comparative approaches, <it>network alignments </it>provide the means to study conserved network topology such as common pathways and more complex network motifs. Yet, unlike in classical sequence alignment, the comparison of networks becomes computationally more challenging, as most meaningful assumptions instantly lead to <it>NP</it>-hard problems. Most previous algorithmic work on network alignments is heuristic in nature.</p> <p>Results</p> <p>We introduce the graph-based <it>maximum structural matching </it>formulation for pairwise global network alignment. We relate the formulation to previous work and prove <it>NP</it>-hardness of the problem.</p> <p>Based on the new formulation we build upon recent results in computational structural biology and present a novel Lagrangian relaxation approach that, in combination with a branch-and-bound method, computes provably optimal network alignments. The Lagrangian algorithm alone is a powerful heuristic method, which produces solutions that are often near-optimal and – unlike those computed by pure heuristics – come with a quality guarantee.</p> <p>Conclusion</p> <p>Computational experiments on the alignment of protein-protein interaction networks and on the classification of metabolic subnetworks demonstrate that the new method is reasonably fast and has advantages over pure heuristics. Our software tool is freely available as part of the L<smcaps>I</smcaps>SA library.</p
An exact mathematical programming approach to multiple RNA sequence-structure alignment
One of the main tasks in computational biology is the computation of
alignments of genomic sequences to reveal their commonalities. In case of DNA
or protein sequences, sequence information alone is usually sufficient to
compute reliable alignments. RNA molecules, however, build spatial
conformations—the secondary structure—that are more conserved than the actual
sequence. Hence, computing reliable alignments of RNA molecules has to take
into account the secondary structure. We present a novel framework for the
computation of exact multiple sequence-structure alignments: We give a graph-
theoretic representation of the sequence-structure alignment problem and
phrase it as an integer linear program. We identify a class of constraints
that make the problem easier to solve and relax the original integer linear
program in a Lagrangian manner. Experiments on a recently published benchmark
show that our algorithms has a comparable performance than more costly dynamic
programming algorithms, and outperforms all other approaches in terms of
solution quality with an increasing number of input sequences
GAMER: a GPU-Accelerated Adaptive Mesh Refinement Code for Astrophysics
We present the newly developed code, GAMER (GPU-accelerated Adaptive MEsh
Refinement code), which has adopted a novel approach to improve the performance
of adaptive mesh refinement (AMR) astrophysical simulations by a large factor
with the use of the graphic processing unit (GPU). The AMR implementation is
based on a hierarchy of grid patches with an oct-tree data structure. We adopt
a three-dimensional relaxing TVD scheme for the hydrodynamic solver, and a
multi-level relaxation scheme for the Poisson solver. Both solvers have been
implemented in GPU, by which hundreds of patches can be advanced in parallel.
The computational overhead associated with the data transfer between CPU and
GPU is carefully reduced by utilizing the capability of asynchronous memory
copies in GPU, and the computing time of the ghost-zone values for each patch
is made to diminish by overlapping it with the GPU computations. We demonstrate
the accuracy of the code by performing several standard test problems in
astrophysics. GAMER is a parallel code that can be run in a multi-GPU cluster
system. We measure the performance of the code by performing purely-baryonic
cosmological simulations in different hardware implementations, in which
detailed timing analyses provide comparison between the computations with and
without GPU(s) acceleration. Maximum speed-up factors of 12.19 and 10.47 are
demonstrated using 1 GPU with 4096^3 effective resolution and 16 GPUs with
8192^3 effective resolution, respectively.Comment: 60 pages, 22 figures, 3 tables. More accuracy tests are included.
Accepted for publication in ApJ
Accurate multiple sequence-structure alignment of RNA sequences using combinatorial optimization
Background: The discovery of functional non-coding RNA sequences has led to an increasing interest in algorithms related to RNA analysis. Traditional sequence alignment algorithms, however, fail at computing reliable alignments of low-homology RNA sequences. The spatial conformation of RNA sequences largely determines their function, and therefore RNA alignment algorithms have to take structural information into account. Results: We present a graph-based representation for sequence-structure alignments, which we model as an integer linear program (ILP). We sketch how we compute an optimal or near-optimal solution to the ILP using methods from combinatorial optimization, and present results on a recently published benchmark set for RNA alignments. Conclusions: The implementation of our algorithm yields better alignments in terms of two published scores than the other programs that we tested: This is especially the case with an increasing number of inpu
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