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Computer simulations using Cellular Automata (CA) have been applied with considerable success in diferent scientific areas, such as chemistry, biochemistry, economy, physics, etc. In this work we use CA in order to speci...

In this paper we present a new mixed-variables symplectic tree code for planetesimal dynamics, which allows to use a very large number of particles in numerical simulations of planet disk interaction. Furthermore, we dis...

We study the Jupiter family comet (JFC) population assumed to come from the Scattered Disk and transferred to the Jupiter’s zone through gravitational interactions with the Jovian planets. We shall define as JFCs those...

GROMACS is one of the most widely used open-source and free software codes in chemistry, used primarily for dynamical simulations of biomolecules. It provides a rich set of calculation types, preparation and analysis too...

In this article, we present a new LINear Constraint Solver (LINCS) for molecular simulations with bond constraints. The algorithm is inherently stable, as the constraints themselves are reset instead of derivatives of th...

Adequate initial configurations for molecular dynamics simulations consist of arrangements of molecules distributed in space in such a way to approximately represent the system's overall structure. In order that the simu...

"We propose a new goodness-of-fit test for normal and lognormal distributions with unknown parameters and type-II censored data. This test is a generalization of Michael's test for censored samples, which is based on the...

"This work describes the use of entomological studies combined with in silico models (computer simulations derived from numerical models) to assess the efficacy of a novel device for controlled release of spatial repel...

Once the current political crisis in Yemen has been resolved, it will be ever more urgent to speed up progress, including Millennium Development Goal (MDG) achievements. Drawing on simulations with the Maquette for MDG S...

Aims: In this paper, we analyze the collisional and dynamical evolution of the population of Plutinos. Methods: To do this, we test different collisional parameters and include a dynamical treatment that takes into acc...

Aims. The equation of state calculated by Saumon and collaborators has been adopted in most core-accretion simulations of giant-planet formation performed to date. Since some minor errors have been found in their origina...

In this paper a slightly modification is proposed to the original Wong and Gotos ATA method for the computation of elementary functions in IEEE 754 single precision. The identification of a trade-off leads to the proposi...

Simulation is the process of executing a model that describes a system with enough detail; this model has its entities, an internal state, some input and output variables and a list of processes bound to these variables....

Simulation is the process of executing a model, that is a representation of a system with enough detail to describe it but not too excessive. This model has a set of entities an internal state, a set of input variable th...

We present ab initio quantum-mechanical molecular-dynamics simulations of the liquid-metal--amorphous-semiconductor transition in Ge. Our simulations are based on (a) finite-temperature density-functional theory of the o...

We performed a Monte Carlo study to evaluate the effect of the number of events per variable (EPV) analyzed in logistic regression analysis. The simulations were based on data from a cardiac trial of 673 patients in whic...

New protein parameters are reported for the all-atom empirical energy function in the CHARMM program. The parameter evaluation was based on a self-consistent approach designed to achieve a balance between the internal (b...

The fifth phase of the Coupled Model Intercomparison Project (CMIP5) will produce a state-of-the- art multimodel dataset designed to advance our knowledge of climate variability and climate change. Researchers worldwide ...

BACKGROUND: The Avogadro project has developed an advanced molecule editor and visualizer designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related are...

Classical Monte Carlo simulations have been carried out for liquid water in the NPT ensemble at 25 °C and 1 atm using six of the simpler intermolecular potential functions for the water dimer: Bernal–Fowler (BF), SPC,...

The parametrization and testing of the OPLS all-atom force field for organic molecules and peptides are described. Parameters for both torsional and nonbonded energetics have been derived, while the bond stretching and a...

BACKGROUND: Usually the researchers performing meta-analysis of continuous outcomes from clinical trials need their mean value and the variance (or standard deviation) in order to pool data. However, sometimes the publis...

Molecular simulation is an extremely useful, but computationally very expensive tool for studies of chemical and biomolecular systems. Here, we present a new implementation of our molecular simulation toolkit GROMACS whi...

The Gibbs sampler, the algorithm of Metropolis and similar iterative simulation methods are potentially very helpful for summarizing multivariate distributions. Used naively, however, iterative simulation can give mislea...