A Hybrid Monte Carlo Ant Colony Optimization Approach for Protein Structure Prediction in the HP Model

The hydrophobic-polar (HP) model has been widely studied in the field of protein structure prediction (PSP) both for theoretical purposes and as a benchmark for new optimization strategies. In this work we introduce a new heuristics based on Ant Colony Optimization (ACO) and Markov Chain Monte Carlo (MCMC) that we called Hybrid Monte Carlo Ant Colony Optimization (HMCACO). We describe this method and compare results obtained on well known HP instances in the 3 dimensional cubic lattice to those obtained with standard ACO and Simulated Annealing (SA). All methods were implemented using an unconstrained neighborhood and a modified objective function to prevent the creation of overlapping walks. Results show that our methods perform better than the other heuristics in all benchmark instances.Comment: In Proceedings Wivace 2013, arXiv:1309.712

Multilayered cellular automata

AbstractIn this paper multilayered cellular automata are formally defined as a generalization of multilayered automata networks. They are hierarchically organized on the basis of nested graphs, and can show different kinds of dynamics, which allow to use them to model, e.g., complex biological systems comprised of different entities organized in a hierarchical framework. Finally, the simulation of the dynamic regulation of calcium-ion distribution in the subcompartments of a living cell by means of Multilayered Cellular Automata is presented, as an example that allows to show their modeling power

Characterizing PSPACE with Shallow Non-Confluent P Systems

In P systems with active membranes, the question of understanding the power of non-confluence within a polynomial time bound is still an open problem. It is known that, for shallow P systems, that is, with only one level of nesting, non-con uence allows them to solve conjecturally harder problems than con uent P systems, thus reaching PSPACE. Here we show that PSPACE is not only a bound, but actually an exact characterization. Therefore, the power endowed by non-con uence to shallow P systems is equal to the power gained by con uent P systems when non-elementary membrane division and polynomial depth are allowed, thus suggesting a connection between the roles of non-confluence and nesting depth

Parallel Implementation of Efficient Search Schemes for the Inference of Cancer Progression Models

The emergence and development of cancer is a consequence of the accumulation over time of genomic mutations involving a specific set of genes, which provides the cancer clones with a functional selective advantage. In this work, we model the order of accumulation of such mutations during the progression, which eventually leads to the disease, by means of probabilistic graphic models, i.e., Bayesian Networks (BNs). We investigate how to perform the task of learning the structure of such BNs, according to experimental evidence, adopting a global optimization meta-heuristics. In particular, in this work we rely on Genetic Algorithms, and to strongly reduce the execution time of the inference -- which can also involve multiple repetitions to collect statistically significant assessments of the data -- we distribute the calculations using both multi-threading and a multi-node architecture. The results show that our approach is characterized by good accuracy and specificity; we also demonstrate its feasibility, thanks to a 84x reduction of the overall execution time with respect to a traditional sequential implementation

Characterizing PSPACE with Shallow Non-Confluent P Systems

In P systems with active membranes, the question of understanding the power of non-confluence within a polynomial time bound is still an open problem. It is known that, for shallow P systems, that is, with only one level of nesting, non-con uence allows them to solve conjecturally harder problems than con uent P systems, thus reaching PSPACE. Here we show that PSPACE is not only a bound, but actually an exact characterization. Therefore, the power endowed by non-con uence to shallow P systems is equal to the power gained by con uent P systems when non-elementary membrane division and polynomial depth are allowed, thus suggesting a connection between the roles of non-confluence and nesting depth

Detecting similarities among distant homologous proteins by comparison of domain flexibilities

Aim of this work is to assess the informativeness of protein dynamics in the detection of similarities among distant homologous proteins. To this end, an approach to perform large-scale comparisons of protein domain flexibilities is proposed. CONCOORD is confirmed as a reliable method for fast conformational sampling. The root mean square fluctuation of alpha carbon positions in the essential dynamics subspace is employed as a measure of local flexibility and a synthetic index of similarity is presented. The dynamics of a large collection of protein domains from ASTRAL/SCOP40 is analyzed and the possibility to identify relationships, at both the family and the superfamily levels, on the basis of the dynamical features is discussed. The obtained picture is in agreement with the SCOP classification, and furthermore suggests the presence of a distinguishable familiar trend in the flexibility profiles. The results support the complementarity of the dynamical and the structural information, suggesting that information from dynamics analysis can arise from functional similarities, often partially hidden by a static comparison. On the basis of this first test, flexibility annotation can be expected to help in automatically detecting functional similarities otherwise unrecoverable. © 2007 The Author(s)

Frequency Membrane Systems

We define a model of membrane system where each membrane is clocked independently from the others, in the sense that every derivation step is applied without a global synchronization. The computation is obtained by the execution of a limited amount of rules in each membrane, and only when they are allowed to execute a derivation step. Indeed, each membrane operates with a certain work frequency that can change across the system. Simple results show that this model is at least as powerful as the usual one, and the goal is to present a few examples that show it giving rise to interesting dynamic behaviors