105,576 research outputs found
Computational Protein Design Using AND/OR Branch-and-Bound Search
The computation of the global minimum energy conformation (GMEC) is an
important and challenging topic in structure-based computational protein
design. In this paper, we propose a new protein design algorithm based on the
AND/OR branch-and-bound (AOBB) search, which is a variant of the traditional
branch-and-bound search algorithm, to solve this combinatorial optimization
problem. By integrating with a powerful heuristic function, AOBB is able to
fully exploit the graph structure of the underlying residue interaction network
of a backbone template to significantly accelerate the design process. Tests on
real protein data show that our new protein design algorithm is able to solve
many prob- lems that were previously unsolvable by the traditional exact search
algorithms, and for the problems that can be solved with traditional provable
algorithms, our new method can provide a large speedup by several orders of
magnitude while still guaranteeing to find the global minimum energy
conformation (GMEC) solution.Comment: RECOMB 201
Distance, dissimilarity index, and network community structure
We address the question of finding the community structure of a complex
network. In an earlier effort [H. Zhou, {\em Phys. Rev. E} (2003)], the concept
of network random walking is introduced and a distance measure defined. Here we
calculate, based on this distance measure, the dissimilarity index between
nearest-neighboring vertices of a network and design an algorithm to partition
these vertices into communities that are hierarchically organized. Each
community is characterized by an upper and a lower dissimilarity threshold. The
algorithm is applied to several artificial and real-world networks, and
excellent results are obtained. In the case of artificially generated random
modular networks, this method outperforms the algorithm based on the concept of
edge betweenness centrality. For yeast's protein-protein interaction network,
we are able to identify many clusters that have well defined biological
functions.Comment: 10 pages, 7 figures, REVTeX4 forma
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A computer system to perform structure comparison using TOPS representations of protein structure
We describe the design and implementation of a fast topology–based method
for protein structure comparison. The approach uses the TOPS topological representation
of protein structure, aligning two structures using a common discovered
pattern and generating measure of distance derived from an insert score. Heavy
use is made of a constraint-based pattern matching algorithm for TOPS diagrams
that we have designed and described elsewhere Gilbert et al. (1999). The comparison
system is maintained at the European Bioinformatics Institute and is available
over the Web via the at tops.ebi.ac.uk/tops. Users submit a structure description in
Protein Data Bank (PDB) format and can compare it with structures in the entire
PDB or a representative subset of protein domains, receiving the results by email
3D Protein structure prediction with genetic tabu search algorithm
Abstract Background Protein structure prediction (PSP) has important applications in different fields, such as drug design, disease prediction, and so on. In protein structure prediction, there are two important issues. The first one is the design of the structure model and the second one is the design of the optimization technology. Because of the complexity of the realistic protein structure, the structure model adopted in this paper is a simplified model, which is called off-lattice AB model. After the structure model is assumed, optimization technology is needed for searching the best conformation of a protein sequence based on the assumed structure model. However, PSP is an NP-hard problem even if the simplest model is assumed. Thus, many algorithms have been developed to solve the global optimization problem. In this paper, a hybrid algorithm, which combines genetic algorithm (GA) and tabu search (TS) algorithm, is developed to complete this task. Results In order to develop an efficient optimization algorithm, several improved strategies are developed for the proposed genetic tabu search algorithm. The combined use of these strategies can improve the efficiency of the algorithm. In these strategies, tabu search introduced into the crossover and mutation operators can improve the local search capability, the adoption of variable population size strategy can maintain the diversity of the population, and the ranking selection strategy can improve the possibility of an individual with low energy value entering into next generation. Experiments are performed with Fibonacci sequences and real protein sequences. Experimental results show that the lowest energy obtained by the proposed GATS algorithm is lower than that obtained by previous methods. Conclusions The hybrid algorithm has the advantages from both genetic algorithm and tabu search algorithm. It makes use of the advantage of multiple search points in genetic algorithm, and can overcome poor hill-climbing capability in the conventional genetic algorithm by using the flexible memory functions of TS. Compared with some previous algorithms, GATS algorithm has better performance in global optimization and can predict 3D protein structure more effectively
Back-translation for discovering distant protein homologies
Frameshift mutations in protein-coding DNA sequences produce a drastic change
in the resulting protein sequence, which prevents classic protein alignment
methods from revealing the proteins' common origin. Moreover, when a large
number of substitutions are additionally involved in the divergence, the
homology detection becomes difficult even at the DNA level. To cope with this
situation, we propose a novel method to infer distant homology relations of two
proteins, that accounts for frameshift and point mutations that may have
affected the coding sequences. We design a dynamic programming alignment
algorithm over memory-efficient graph representations of the complete set of
putative DNA sequences of each protein, with the goal of determining the two
putative DNA sequences which have the best scoring alignment under a powerful
scoring system designed to reflect the most probable evolutionary process. This
allows us to uncover evolutionary information that is not captured by
traditional alignment methods, which is confirmed by biologically significant
examples.Comment: The 9th International Workshop in Algorithms in Bioinformatics
(WABI), Philadelphia : \'Etats-Unis d'Am\'erique (2009
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