Fabrizio Marinelli

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Massimiliano Bonomi, Davide Branduardi, Giovanni Bussi, Carlo Camilloni, Davide Provasi, Paolo Raiteri, Davide Donadio, Fabrizio Marinelli, Fabio Pietrucci, Ricardo A. Broglia, 8 and Michele Parrinello Computational Science, Department of Chemistry and Applied Biosciences, ETH Zurich, USI Campus, via G. Buffi 13, 6900 Lugano, Switzerland Università di(More)
Trp-cage is a designed 20-residue polypeptide that, in spite of its size, shares several features with larger globular proteins.Although the system has been intensively investigated experimentally and theoretically, its folding mechanism is not yet fully understood. Indeed, some experiments suggest a two-state behavior, while others point to the presence of(More)
We consider a two-stage flow line where the first stage produces components for the downstream assembly stage. An integer programming model which integrates decisions at both the planning and the operation level is proposed, with the aim of minimizing production, holding and transportation costs. The model is tested on instances built on the basis of a real(More)
Metadynamics calculations allow investigating structure, plasticity, and energetics in a variety of biological processes spanning from molecular docking to protein folding. Recent theoretical developments have led to applications to increasingly complex systems and processes stepping up the biological relevance of the problem solved. Here, after summarizing(More)
Functional criteria often drive the component selection in the assembly of a software system. Minimal distance strategies are frequently adopted to select the components that require minimal adaptation effort. This type of approach hides to developers the non-functional characteristics of components, although they may play a crucial role to meet the system(More)
Metadynamics is a powerful sampling technique that uses a nonequilibrium history-dependent process to reconstruct the free-energy surface as a function of the relevant collective variables s . In Bussi [Phys. Rev. Lett. 96, 090601 (2006)] it is proved that, in a Langevin process, metadynamics provides an unbiased estimate of the free energy F(s) . We here(More)
The task of scheduling communications between satellites and ground control stations is getting more and more critical since an increasing number of satellites must be controlled by a small set of stations. In such a congested scenario, the current practice, in which experts build hand-made schedules, often leaves a large number of communication requests(More)
In a component-based development process the selection of components is an activity that takes place over multiple lifecycle phases that span from requirement specifications through design to implementation and integration. In different phases, different assumptions are valid and different granularity of information is available, which has a consequence(More)
Static analysis of a computer program by abstract interpretation helps prove behavioural properties of the program. Programs are defined by means of a forward collecting semantics function relating the values of the program variables during the execution of the program. The least fixed point of the semantics function is a program invariants providing useful(More)