Dynamics and self-assembly of bio-functionalized gold nanoparticles in solution: Reactive molecular dynamics simulations

The self-assembling properties, stability, and dynamics of hybrid nanocarriers (gold nanoparticles (AuNPs) functionalized with cysteine-based peptides) in solution are studied through a series of classical molecular dynamics simulations based on a recently parametrized reactive force field. The results reveal, at the atomic level, all the details regarding the peptide adsorption mechanisms, nanoparticle stabilization, aggregation, and sintering. The data confirm and explain the experimental findings and disclose aspects that cannot be scrutinized by experiments. The biomolecules are both chemisorbed and physisorbed; self-interactions of the adsorbates and formation of stable networks of interconnected molecules on the AuNP surfaces limit substrate reconstructions, protect the AuNPs from the action of the solvent, and prevent direct interactions of the gold surfaces. The possibility of agglomeration of the functionalized nanoparticles, compared with the sintering of the bare supports in a water solution, is demonstrated through relatively long simulations and fast steered dynamics. The analysis of the trajectories reveals that the AuNPs were well stabilized by the peptides. This prevented particle sintering and kept the particles far apart; however, part of their chains could form interconnections (crosslinks) between neighboring gold vehicles. The excellent agreement of these results with the literature confirm the reliability of the method and its potential application to the modeling of more complex materials relevant to the biomedical sector.

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A declarative two-level framework to specify and verify workflow and authorization policies in service-oriented architectures

The specification of distributed service-oriented applications spans several levels of abstraction, e.g., the protocol for exchanging messages, the set of interface functionalities, the types of the manipulated data, the workflow, the access policy, etc. Many (even executable) specification languages are available to describe each level in separation. However, these levels may interact in subtle ways (for example, the control flow may depend on the values of some data variables) so that a precise abstraction of the application amounts to more than the sum of its per level components. This problem is even more acute in the design phase when automated analysis techniques may greatly help the difficult task of building “correct” applications faced by designers. To alleviate this kind of problems, this paper introduces a framework for the formal specification and automated analysis of distributed service-oriented applications in two levels: one for the workflow and one for the authorization policies. The former allows one to precisely describe the control and data parts of an application with their mutual dependencies. The latter focuses on the specification of the criteria for granting or denying third-party applications the possibility to access shared resources or to execute certain interface functionalities. These levels can be seen as abstractions of one or of several levels of specification mentioned above. The novelty of our proposal is the possibility to unambiguously specify the—often subtle—interplay between the workflow and policy levels uniformly in the same framework. Additionally, our framework allows us to define and investigate verification problems for service-oriented applications (such as executability and invariant checking) and give sufficient conditions for their decidability. These results are non-trivial because their scope of applicability goes well beyond the case of finite state spaces allowing for applications manipulating variables ranging over infinite domains. As proof of concept, we show the suitability and flexibility of our approach on two quite different examples inspired by industrial case studies.     

Sound synthesis and evaluation of interactive footsteps and environmental sounds rendering for virtual reality applications

We propose a system that affords real-time sound synthesis of footsteps on different materials. The system is based on microphones, which detect real footstep sounds from subjects, from which the ground reaction force (GRF) is estimated. Such GRF is used to control a sound synthesis engine based on physical models. Two experiments were conducted. In the first experiment, the ability of subjects to recognize the surface they were exposed to was assessed. In the second experiment, the sound synthesis engine was enhanced with environmental sounds. Results show that, in some conditions, adding a soundscape significantly improves the recognition of the simulated environment.     

On the Convergence of Multicast Games in Directed Networks

We investigate the convergence of the price of anarchy after a limited number of moves in the classical multicast communication game when the underlying communication network is directed. Namely, a subset of nodes of the network are interested in receiving the transmission from a given source node and can share the cost of the used links according to fixed cost sharing methods. At each step, a single receiver is allowed to modify its communication strategy, that is to select a communication path from the source, and assuming a selfish or rational behavior, it will make a best response move, that is it will select a solution yielding the minimum possible payment or shared cost. We determine lower and upper bounds on the price of anarchy, that is the highest possible ratio among the overall cost of the links used by the receivers and the minimum possible cost realizing the required communications, after a limited number of moves under the fundamental Shapley cost sharing method. In particular, assuming that the initial set of connecting paths can be arbitrary, we show an $O(r\sqrt{r})We investigate the convergence of the price of anarchy after a limited number of moves in the classical multicast communication game when the underlying communication network is directed. Namely, a subset of nodes of the network are interested in receiving the transmission from a given source node and can share the cost of the used links according to fixed cost sharing methods. At each step, a single receiver is allowed to modify its communication strategy, that is to select a communication path from the source, and assuming a selfish or rational behavior, it will make a best response move, that is it will select a solution yielding the minimum possible payment or shared cost. We determine lower and upper bounds on the price of anarchy, that is the highest possible ratio among the overall cost of the links used by the receivers and the minimum possible cost realizing the required communications, after a limited number of moves under the fundamental Shapley cost sharing method. In particular, assuming that the initial set of connecting paths can be arbitrary, we show an O(r?r)O(r\sqrt{r}) upper bound on the price of anarchy after 2 rounds, during each of which all the receivers move exactly once, and a matching lower bound, that we also extend to W(r^k?{r})\Omega(r\sqrt[k]{r}) for any number k≥2 rounds, where r is the number of receivers. Similarly, exactly matching upper and lower bounds equal to r are determined for any number of rounds when starting from the empty state in which no path has been selected. Analogous results are obtained also with respect to other three natural cost sharing methods considered in the literature, that is the egalitarian, path-proportional and egalitarian-path proportional ones. Most results are also extended to the undirected case in which the communication links are bidirectional.     

On the Length and Area Regularization for Multiphase Level Set Segmentation

In this paper we introduce novel regularization techniques for level set segmentation that target specifically the problem of multiphase segmentation. When the multiphase model is used to obtain a partitioning of the image in more than two regions, a new set of issues arise with respect to the single phase case in terms of regularization strategies. For example, if smoothing or shrinking each contour individually could be a good model in the single phase case, this is not necessarily true in the multiphase scenario.     

A hybrid particle swarm optimization approach for the sequential ordering problem

The sequential ordering problem is a version of the asymmetric travelling salesman problem where precedence constraints on vertices are imposed. A tour is feasible if these constraints are fulfilled, and the objective is to find a feasible solution with minimum cost.     

Analysis of the maximum level policy in a production-distribution system

We consider a production-distribution system, where a facility produces one commodity which is distributed to a set of retailers by a fleet of vehicles. Each retailer defines a maximum level of the inventory. The production policy, the retailers replenishment policies and the transportation policy have to be determined so as to minimize the total system cost. The overall cost is composed by fixed and variable production costs at the facility, inventory costs at both facility and retailers and routing costs. We study two different types of replenishment policies. The well-known order-up to level (OU) policy, where the quantity shipped to each retailer is such that the level of its inventory reaches the maximum level, and the maximum level (ML) policy, where the quantity shipped to each retailer is such that the inventory is not greater than the maximum level. We first show that when the transportation is outsourced, the problem with OU policy is NP-hard, whereas there exists a class of instances where the problem with ML policy can be solved in polynomial time. We also show the worst-case performance of the OU policy with respect to the more flexible ML policy. Then, we focus on the ML policy and the design of a hybrid heuristic. We also present an exact algorithm for the solution of the problem with one vehicle. Results of computational experiments carried out on small size instances show that the heuristic can produce high quality solutions in a very short amount of time. Results obtained on a large set of randomly generated problem instances are also shown, aimed at comparing the two policies.