Enhanced conformational sampling in Monte Carlo simulations of proteins: application to a constrained peptide.

A Monte Carlo simulation method for globular proteins, called extended-scaled-collective-variable (ESCV) Monte Carlo, is proposed. This method combines two Monte Carlo algorithms known as entropy-sampling and scaled-collective-variable algorithms. Entropy-sampling Monte Carlo is able to sample a large configurational space even in a disordered system that has a large number of potential barriers. In contrast, scaled-collective-variable Monte Carlo provides an efficient sampling for a system whose dynamics is highly cooperative. Because a globular protein is a disordered system whose dynamics is characterized by collective motions, a combination of these two algorithms could provide an optimal Monte Carlo simulation for a globular protein. As a test case, we have carried out an ESCV Monte Carlo simulation for a cell adhesive Arg-Gly-Asp-containing peptide, Lys-Arg-Cys-Arg-Gly-Asp-Cys-Met-Asp, and determined the conformational distribution at 300 K. The peptide contains a disulfide bridge between the two cysteine residues. This bond mimics the strong geometrical constraints that result from a protein's globular nature and give rise to highly cooperative dynamics. Computation results show that the ESCV Monte Carlo was not trapped at any local minimum and that the canonical distribution was correctly determined.

Method for the characterization of Fresnel lens flux transfer performance

Fresnel lenses and other faceted or micro-optic devices are increasingly used in multiple applications like solar light concentrators and illumination devices, just to name some representative. However, it seems to be a certain lack of adequate techniques for the assessment of the performance of final fabricated devices. As applications are more exigent this characterization is a must. We provide a technique to characterize the performance of Fresnel lenses, as light collection devices. The basis for the method is a configuration where a camera images the Fresnel lens aperture. The entrance pupil of the camera is situated at the focal spot or the conjugate of a simulated solar source. In this manner, detailed maps of the performance of different Fresnel lenses are obtained for different acceptance angles.

Tethered Monte Carlo: computing the effective potential without critical slowing down

We present Tethered Monte Carlo, a simple, general purpose method of computing the effective potential of the order parameter (Helmholtz free energy). This formalism is based on a new statistical ensemble, closely related to the micromagnetic one, but with an extended configuration space (through Creutz-like demons). Canonical averages for arbitrary values of the external magnetic field are computed without additional simulations. The method is put to work in the two-dimensional Ising model, where the existence of exact results enables us to perform high precision checks. A rather peculiar feature of our implementation, which employs a local Metropolis algorithm, is the total absence, within errors, of critical slowing down for magnetic observables. Indeed, high accuracy results are presented for lattices as large as L = 1024.

Mean-value identities as an opportunity for Monte Carlo error reduction

In the Monte Carlo simulation of both lattice field theories and of models of statistical mechanics, identities verified by exact mean values, such as Schwinger-Dyson equations, Guerra relations, Callen identities, etc., provide well-known and sensitive tests of thermalization bias as well as checks of pseudo-random-number generators. We point out that they can be further exploited as control variates to reduce statistical errors. The strategy is general, very simple, and almost costless in CPU time. The method is demonstrated in the twodimensional Ising model at criticality, where the CPU gain factor lies between 2 and 4.

Tethered Monte Carlo: computing the effective potential without critical slowing down

We present Tethered Monte Carlo, a simple, general purpose method of computing the effective potential of the order parameter (Helmholtz free energy). This formalism is based on a new statistical ensemble, closely related to the micromagnetic one, but with an extended configuration space (through Creutz-like demons). Canonical averages for arbitrary values of the external magnetic field are computed without additional simulations. The method is put to work in the two-dimensional Ising model, where the existence of exact results enables us to perform high precision checks. A rather peculiar feature of our implementation, which employs a local Metropolis algorithm, is the total absence, within errors, of critical slowing down for magnetic observables. Indeed, high accuracy results are presented for lattices as large as L = 1024.

Padre que amava Moça que amava Carlos que amava Joaquim que amava. Dimensões histórico-críticas do diálogo entre o longa-metragem O padre e a moça (Joaquim Pedro de Andrade, 1965) e o poema \'O padre, a moça\' (Carlos Drummond de Andrade, 1962)

Este trabalho consiste em investigar as relações entre poética e contexto em duas obras: O padre e a moça (longa-metragem ficcional que Joaquim Pedro de Andrade finalizou em 1965), e o poema (de que Joaquim Pedro se apropria) O padre, a moça (publicado por Carlos Drummond de Andrade em Lição de coisas, de 1962). Como se trata de duas obras profundamente dialogais, a investigação sobre o caráter de empenho estético-ideológico orienta-se, evidentemente, pelo cotejo. O contexto dos 1960 (atravessado pelos dilemas da modernização capitalista dependente e periférica) revela-se fundamental para a compreensão de aspectos temático-formais de ambas as obras (uma, anterior ao Golpe de 1964, a outra, imediatamente posterior). A presença do contexto em ambos os textos, entretanto, exige a compreensão sobre as mediações propriamente artísticas. Para tanto, a pesquisa procura orientar-se pelo método de redução estrutural (desenvolvido por Antônio Candido); nem por isso, abre mão de refletir sobre seus pressupostos teórico-metodológicos (tomados à análise estética, mas também às reflexões sociológicas, historiográficas e filosóficas).

Evaluación de la susceptibilidad de las laderas a sufrir inestabilidades inducidas por terremotos: aplicación a la cuenca de drenaje del río Serpis (provincia de Alicante)

Se ha realizado un análisis para estimar la susceptibilidad de las laderas, en suelos de la cuenca de drenaje del río Serpis, a sufrir inestabilidades inducidas por terremotos. Para ello, se ha utilizado el denominado método de Newmark, que ha sido convenientemente modificado para contemplar la variabilidad que, de forma natural, se observa en las propiedades geotécnicas de los materiales. En el cálculo, se ha efectuado una simulación Monte Carlo, donde todas las propiedades geotécnicas que intervienen son tratadas como variables aleatorias. Los resultados obtenidos están expresados como probabilidad de que la aceleración crítica del talud sea menor o igual que 0.1g. Las susceptibilidades más elevadas se observan cuando los materiales están secos, pero en tal caso la extensión de territorio afectado es pequeña. En cambio, cuando el suelo está saturado se observa que gran parte del territorio presenta susceptibilidad Media o Baja, incluso con pendientes de 6 – 10º, frente a susceptibilidad Muy Baja – Nula, que los caracteriza cuando se encuentra seco. Se ha analizado también la posición de las zonas de mayor susceptibilidad con respecto a elementos constructivos existentes en el área.

Preparation of homogeneous CNT coatings in insulating capillary tubes by an innovative electrochemically-assisted method

Preparation of homogeneous CNT coatings in insulating silica capillary tubes is carried out by an innovative electrochemically-assisted method in which the driving force for the deposition is the change in pH inside the confined space between the inner electrode and the capillary walls. This method represents a great advancement in the development of CNT coatings following a simple, cost-effective methodology.

Lithotomy or a treatise of the extracting of the stone out of the bladder : wherein an account is given of the various instruments used, and the method observed in that curious, but difficult, part of chirurgery : illustrated with twenty copper plates /

Mode of access: Internet.

A description of the influenza : : with its distinction and method of cure /

Mode of access: Internet.

An account of a new method of treating diseases of the joints of the knee and elbow : : in a letter to Mr. Percival Pott /

Mode of access: Internet.

Thoughts arising from experience, concerning the present peculiar method of treating persons inoculated for the small-pox : : relating to the preparation of the patines, the manner of the operations, the genuine nature of the disease and of soma other eruptive cases /

Mode of access: Internet.

Sueño seri-jocoso, discurso perezoso, montante que echa Apolo, nada escaso, desde el monte Parnaso, sobre discursos, dares y tomares de los enigmas, que han salido a pares : : tan recto, que sin satyras, ni apodos hace justicia a todos: de ochagavia da aqui descifrada la enigma publicada; trayendo descifradas, sin esta, dos enigmas, y glossadas /

Mode of access: Internet.