Results 281 to 290 of about 27,951,681 (317)
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Astrophysics and Space Science, 1995
In this contribution, I present a broad “historical” review of the various hydrodynamical models that have been considered for explaining molecular outflows, and of their merits and failures when compared with observations. Wind-driven bubbles, viscous jet mixing-layers, and jet bowshocks, are discussed in turn.
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In this contribution, I present a broad “historical” review of the various hydrodynamical models that have been considered for explaining molecular outflows, and of their merits and failures when compared with observations. Wind-driven bubbles, viscous jet mixing-layers, and jet bowshocks, are discussed in turn.
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2012
We review the basic theoretical principles of the adaptive resolution simulation scheme (AdResS). This method allows to change molecular resolution on-the-fly during a simulation by changing the number of degrees of freedom in specific regions of space where the required resolution is higher than in the rest of the system.
Matej, Praprotnik, Luigi, Delle Site
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We review the basic theoretical principles of the adaptive resolution simulation scheme (AdResS). This method allows to change molecular resolution on-the-fly during a simulation by changing the number of degrees of freedom in specific regions of space where the required resolution is higher than in the rest of the system.
Matej, Praprotnik, Luigi, Delle Site
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Molecular Modeling of Peptides
2014This article presents a review of the field of molecular modeling of peptides. The main focus is on atomistic modeling with molecular mechanics potentials. The description of peptide conformations and solvation through potentials is discussed.
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The character of molecular modeling
Journal of Computer-Aided Molecular Design, 2011In asking what progress might occur in molecular modeling in the next 25 years it is worth asking what progress has been made in the last twenty-five. In doing so it is hard to be optimistic for the future of the field unless a greater commitment is made to basic science.
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Rationalization of molecular models
1985Publisher Summary This chapter presents two methods by which one can obtain a model of perfect geometry that is an optimal fit to a set of experimental or target coordinates. The first method uses a model of perfect geometry that is adjusted by internal rotation about single valence bonds until the fit is optimal.
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Molecular Modeling and Molecular Graphics of Sorbates in Molecular Sieves
1993This contribution demonstrates the usefulness of molecular graphics, molecular mechanics, and molecular dynamics in the study of the structural, thermodynamic, and transport properties of different sorbates within various molecular sieves. Five significant applications to zeolite chemistry are reviewed.
Vercauteren, Daniel +5 more
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1994
Abstract A gas flow may be modelled at either the macroscopic or the microscopic level. The macroscopic model regards the gas as a continuous medium and the description is in terms of the spatial and temporal variations of the familiar flow properties such as the velocity, density, pressure, and temperature.
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Abstract A gas flow may be modelled at either the macroscopic or the microscopic level. The macroscopic model regards the gas as a continuous medium and the description is in terms of the spatial and temporal variations of the familiar flow properties such as the velocity, density, pressure, and temperature.
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