Structural transitions in biomolecules - a numerical comparison of two approaches for the study of phase transitions in small systems

We compare two recently proposed methods for the characterization of phase transitions in small systems. The usefulness of these techniques is evaluated for the case of structural transition in alanine-based peptides.Comment: Accepted for publication in Int. J. Mol. Sci., to appear in a special issue devoted to R.S. Berr

Helix vs. Sheet Formation in a Small Peptide

Segments with the amino acid sequence EKAYLRT appear in natural occurring proteins both in $\alpha$-helices and $\beta$-sheets. For this reason, we have use this peptide to study how secondary structure formation in proteins depends on the local environment. Our data rely on multicanonical Monte Carlo simulations where the interactions among all atoms are taken into account. Results in gas phase are compared with that in an implicit solvent. We find that both in gas phase and solvated EKAYLRT forms an $\alpha$-helix when not interacting with other molecules. However, in the vicinity of a $\beta$-strand, the peptide forms a $\beta$-strand. Because of this change in secondary structure our peptide may provide a simple model for the $\alpha \to \beta$ transition that is supposedly related to the outbreak of Prion diseases and similar illnesses.Comment: to appear in Physical Review

Exact solution for the energy density inside a one-dimensional non-static cavity with an arbitrary initial field state

We study the exact solution for the energy density of a real massless scalar field in a two-dimensional spacetime, inside a non-static cavity with an arbitrary initial field state, taking into account the Neumann and Dirichlet boundary conditions. This work generalizes the exact solution proposed by Cole and Schieve in the context of the Dirichlet boundary condition and vacuum as the initial state. We investigate diagonal states, examining the vacuum and thermal field as particular cases. We also study non-diagonal initial field states, taking as examples the coherent and Schrodinger cat states.Comment: 10 pages, 8 figure

Partition Function Zeros and Finite Size Scaling of Helix-Coil Transitions in a Polypeptide

We report on multicanonical simulations of the helix-coil transition of a polypeptide. The nature of this transition was studied by calculating partition function zeros and the finite-size scaling of various quantities. Estimates for critical exponents are presented.Comment: RevTex, 4 eps-files; to appear in Phys. Rev. Le

Statistical stability of equilibrium states for interval maps

We consider families of multimodal interval maps with polynomial growth of the derivative along the critical orbits. For these maps Bruin and Todd have shown the existence and uniqueness of equilibrium states for the potential $\phi_t:x\mapsto-t\log|Df(x)|$, for $t$ close to 1. We show that these equilibrium states vary continuously in the weak$^*$ topology within such families. Moreover, in the case $t=1$, when the equilibrium states are absolutely continuous with respect to Lebesgue, we show that the densities vary continuously within these families.Comment: More details given and the appendices now incorporated into the rest of the pape

Direct measurement of non-linear properties of bipartite quantum states

Non-linear properties of quantum states, such as entropy or entanglement, quantify important physical resources and are frequently used in quantum information science. They are usually calculated from a full description of a quantum state, even though they depend only on a small number parameters that specify the state. Here we extract a non-local and a non-linear quantity, namely the Renyi entropy, from local measurements on two pairs of polarization entangled photons. We also introduce a "phase marking" technique which allows to select uncorrupted outcomes even with non-deterministic sources of entangled photons. We use our experimental data to demonstrate the violation of entropic inequalities. They are examples of a non-linear entanglement witnesses and their power exceeds all linear tests for quantum entanglement based on all possible Bell-CHSH inequalities.Comment: To appear on PRL with minor change

An Optical Approach to the Dynamical Casimir Effect

We recently proposed a new approach to analyze the parametric resonance in a vibrating cavity based on the analysis of classical optical paths. This approach is used to examine various models of cavities with moving walls. We prove that our method is useful to extract easily basic physical outcome.Comment: 9 page

Numerical comparison of two approaches for the study of phase transitions in small systems

We compare two recently proposed methods for the characterization of phase transitions in small systems. The validity and usefulness of these approaches are studied for the case of the q=4 and q=5 Potts model, i.e. systems where a thermodynamic limit and exact results exist. Guided by this analysis we discuss then the helix-coil transition in polyalanine, an example of structural transitions in biological molecules.Comment: 16 pages and 7 figure

Forecasting Particulate Matter Concentrations: Use of Unorganized Machines

Air pollution is an environmental issue studied worldwide, as it has serious impacts on human health. Therefore, forecasting its concentration is of great importance. Then, this study presents an analysis comprising the appliance of Unorganized Machines – Extreme Learning Machines (ELM) and Echo State Networks (ESN) aiming to predict particulate matter with aerodynamic diameter less than 2.5 m (PM2.5) and less than 10 m (PM10). The databases were from Kallio and Vallilla stations in Helsinki, Finland. The computational results showed that the ELM presented best results to PM2.5, while the ESN achieved the best performance to PM10

Agrofloresta para agricultura familiar.

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