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In volleyball games, we define a rally as the succession of events observed since the ball is served until one of the two teams on the court scores the point. In this process, athletes evolve in response to physical and ...

Abstract Background Several cyanobacterial strains are known to contain a high number of genome copies and elevated cell cycle dynamics. We systematically investigated the ploidy of the model cyanobacterium Synechocystis...

We present a molecular dynamics study of the liquid and plastic crystalline phases of CCl 3Br. We investigated the short-range orientational order using a recently developed classification method and we found that both p...

Abstract Complex systems often involve interactions within groups, namely higher-order networks, rather than simple pairwise connections, which fundamentally reshape how collective dynamics unfold. However, it remains po...

Abstract Industrial emissions are significant contributors to global air pollution, particularly with respect to PM2.5 and CO2 emissions. It remains one of the most pressing environmental challenges globally, driven larg...

We investigate the nature of memory effects in the non-Markovian dynamics of spin-boson models. Local quantum memory criteria can be used to indicate that the reduced dynamics of an open system necessarily requires a qua...

We present ab initio quantum-mechanical molecular-dynamics calculations based on the calculation of the electronic ground state and of the Hellmann-Feynman forces in the local-density approximation at each molecular-dyna...

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...

A molecular dynamics simulation method which can generate configurations belonging to the canonical (T, V, N) ensemble or the constant temperature constant pressure (T, P, N) ensemble, is proposed. The physical system of...

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...

In molecular dynamics (MD) simulations the need often arises to maintain such parameters as temperature or pressure rather than energy and volume, or to impose gradients for studying transport properties in nonequilibriu...

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...

NAMD is a parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems. NAMD scales to hundreds of processors on high-end parallel platforms, as well as tens of processors on lo...

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTUFF, a full periodic table force field for molecular mechanics and molecular dynamics simulationsA. K. Rappe, C. J. Casewit, K. S. Colwell, W. A. Goddard III, and W. M. SkiffCi...

We present a unified scheme that, by combining molecular dynamics and density-functional theory, profoundly extends the range of both concepts. Our approach extends molecular dynamics beyond the usual pair-potential appr...

Materias / palabras clave: Message passing; Computer science; Parallel computing; Message Passing Interface; Dynamics (music); Computational science; Molecular dynamics; Physics; Acoustics; Quantum mechanics

A family of evolution equations describing a power-law nonlinear diffusion process coupled with a local Verhulst-like growth dynamics, and incorporating a global regulation mechanism, is considered. These equations admit...

Despite having >1200 described species and despite their nearly worldwide distribution and prevalence in many xeric ecosystems, relative to many other arachnid groups, we know little about the natural history and behavio...

We study the role of group infall in the assembly and dynamics of galaxy clusters in ΛCDM. We select 10 clusters with virial mass M200 ∼1014 M from the cosmological hydrodynamical simulation Illustris and follow their...

Accelerated molecular dynamics and quantum conductance calculations are employed to shed light onto the electrochemical properties of the Au|1,8-octanedithiol|Au junction. Widely different contact geometries with varying...

The introduction of an exotic species usually modifies parasite–host dynamics by the import of new parasites or the exotic species' acquiral of local parasites. The loss of parasites may determine the outcome of an inv...

UDP-glucose:glycoprotein glucosyltransferase (UGGT) flags misfolded glycoproteins for ER retention. We report crystal structures of full-length Chaetomium thermophilum UGGT (CtUGGT), two CtUGGT double-cysteine mutants, a...

Coastal ecosystems such as mangroves, seagrasses, and coral reefs are highly sensitive to shoreline instability and rapid land-use changes in industrializing regions. Nayband Gulf, located adjacent to the Pars Special Ec...

IntroductionStudent engagement is a pivotal element in educational psychology, significantly impacting learning outcomes and academic achievement. Traditional methods for analyzing student engagement often rely on static...